NPASS drugs

Drug Information

Drug ID:	NPD1134
Drug Name:	Albuterol
Molecular Formula:	C13H21NO3
Canonical SMILES:	OCc1cc(ccc1O)C(CNC(C)(C)C)O
Standard InCHI:	InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
Standard InCHIKey:	NDAUXUAQIAJITI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1134

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	103
0.1-0.2	722
0.2-0.3	3078
0.3-0.4	9540
0.4-0.5	5289
0.5-0.6	9271
0.6-0.7	2688
0.7-0.8	189
0.8-0.85	5
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9068	NPC213
High Similarity	0.9068	NPC10286
High Similarity	0.8661	NPC322366
High Similarity	0.8559	NPC290566
High Similarity	0.8559	NPC145638
Intermediate Similarity	0.8306	NPC137096
Intermediate Similarity	0.8281	NPC307020
Intermediate Similarity	0.8231	NPC323775
Intermediate Similarity	0.8231	NPC236347
Intermediate Similarity	0.806	NPC208757
Intermediate Similarity	0.7983	NPC304761
Intermediate Similarity	0.7983	NPC147000
Intermediate Similarity	0.7983	NPC150254
Intermediate Similarity	0.7983	NPC226778
Intermediate Similarity	0.7966	NPC327226
Intermediate Similarity	0.7829	NPC169207
Intermediate Similarity	0.7829	NPC118522
Intermediate Similarity	0.7829	NPC115627
Intermediate Similarity	0.7797	NPC125732
Intermediate Similarity	0.7797	NPC128723
Intermediate Similarity	0.7731	NPC155847
Intermediate Similarity	0.7731	NPC289381
Intermediate Similarity	0.7674	NPC85276
Intermediate Similarity	0.7615	NPC283760
Intermediate Similarity	0.7612	NPC136112
Intermediate Similarity	0.7612	NPC320242
Intermediate Similarity	0.7612	NPC141739
Intermediate Similarity	0.7583	NPC228400
Intermediate Similarity	0.7583	NPC214200
Intermediate Similarity	0.7563	NPC108606
Intermediate Similarity	0.7563	NPC164514
Intermediate Similarity	0.7563	NPC290515
Intermediate Similarity	0.7563	NPC226096
Intermediate Similarity	0.7563	NPC303611
Intermediate Similarity	0.7542	NPC313650
Intermediate Similarity	0.7483	NPC204546
Intermediate Similarity	0.746	NPC475018
Intermediate Similarity	0.746	NPC474149
Intermediate Similarity	0.7459	NPC178902
Intermediate Similarity	0.7459	NPC68055
Intermediate Similarity	0.7458	NPC20142
Intermediate Similarity	0.7458	NPC215351
Intermediate Similarity	0.744	NPC63698
Intermediate Similarity	0.744	NPC61885
Intermediate Similarity	0.7426	NPC476353
Intermediate Similarity	0.7419	NPC231705
Intermediate Similarity	0.7413	NPC168861
Intermediate Similarity	0.741	NPC307123
Intermediate Similarity	0.741	NPC97870
Intermediate Similarity	0.741	NPC247018
Intermediate Similarity	0.7394	NPC214988
Intermediate Similarity	0.7385	NPC188867
Intermediate Similarity	0.7385	NPC281686
Intermediate Similarity	0.7385	NPC106551
Intermediate Similarity	0.7381	NPC258056
Intermediate Similarity	0.7376	NPC64205
Intermediate Similarity	0.7373	NPC138117
Intermediate Similarity	0.7373	NPC325292
Intermediate Similarity	0.7372	NPC17374
Intermediate Similarity	0.7368	NPC160931
Intermediate Similarity	0.7368	NPC37205
Intermediate Similarity	0.7364	NPC12656
Intermediate Similarity	0.7364	NPC118202
Intermediate Similarity	0.7364	NPC473137
Intermediate Similarity	0.7361	NPC326241
Intermediate Similarity	0.736	NPC142297
Intermediate Similarity	0.7355	NPC80027
Intermediate Similarity	0.7344	NPC146422
Intermediate Similarity	0.7344	NPC473521
Intermediate Similarity	0.7339	NPC471350
Intermediate Similarity	0.7338	NPC329595
Intermediate Similarity	0.7338	NPC326599
Intermediate Similarity	0.7333	NPC318777
Intermediate Similarity	0.7313	NPC474862
Intermediate Similarity	0.7308	NPC317254
Intermediate Similarity	0.7308	NPC474486
Intermediate Similarity	0.7302	NPC262365
Intermediate Similarity	0.7295	NPC29601
Intermediate Similarity	0.7295	NPC213730
Intermediate Similarity	0.7293	NPC223451
Intermediate Similarity	0.7288	NPC204210
Intermediate Similarity	0.7286	NPC149379
Intermediate Similarity	0.7279	NPC62101
Intermediate Similarity	0.7279	NPC95733
Intermediate Similarity	0.7273	NPC77492
Intermediate Similarity	0.7266	NPC225679
Intermediate Similarity	0.7266	NPC476632
Intermediate Similarity	0.7266	NPC165770
Intermediate Similarity	0.7266	NPC4493
Intermediate Similarity	0.7261	NPC195392
Intermediate Similarity	0.7258	NPC119860
Intermediate Similarity	0.725	NPC8392
Intermediate Similarity	0.7236	NPC91461
Intermediate Similarity	0.7236	NPC40258
Intermediate Similarity	0.7236	NPC7686
Intermediate Similarity	0.7226	NPC29477
Intermediate Similarity	0.7226	NPC318965
Intermediate Similarity	0.7222	NPC197921
Intermediate Similarity	0.7222	NPC61033
Intermediate Similarity	0.7222	NPC305603
Intermediate Similarity	0.7218	NPC239697
Intermediate Similarity	0.7213	NPC51333
Intermediate Similarity	0.7213	NPC122005
Intermediate Similarity	0.7213	NPC78119
Intermediate Similarity	0.7213	NPC132078
Intermediate Similarity	0.7213	NPC252821
Intermediate Similarity	0.7213	NPC216468
Intermediate Similarity	0.7209	NPC228425
Intermediate Similarity	0.7209	NPC43525
Intermediate Similarity	0.7203	NPC47950
Intermediate Similarity	0.7203	NPC300478
Intermediate Similarity	0.7203	NPC300017
Intermediate Similarity	0.72	NPC233396
Intermediate Similarity	0.72	NPC154899
Intermediate Similarity	0.72	NPC474839
Intermediate Similarity	0.7188	NPC44732
Intermediate Similarity	0.7172	NPC251439
Intermediate Similarity	0.7172	NPC91953
Intermediate Similarity	0.7172	NPC469360
Intermediate Similarity	0.7165	NPC24101
Intermediate Similarity	0.7165	NPC97811
Intermediate Similarity	0.7165	NPC96224
Intermediate Similarity	0.7165	NPC153690
Intermediate Similarity	0.7154	NPC26524
Intermediate Similarity	0.7154	NPC225506
Intermediate Similarity	0.7154	NPC117846
Intermediate Similarity	0.7153	NPC171372
Intermediate Similarity	0.7143	NPC135464
Intermediate Similarity	0.7143	NPC92623
Intermediate Similarity	0.7132	NPC308689
Intermediate Similarity	0.7131	NPC107619
Intermediate Similarity	0.7131	NPC474073
Intermediate Similarity	0.7121	NPC82963
Intermediate Similarity	0.7119	NPC70436
Intermediate Similarity	0.7119	NPC318325
Intermediate Similarity	0.7119	NPC123273
Intermediate Similarity	0.7119	NPC242240
Intermediate Similarity	0.7113	NPC267237
Intermediate Similarity	0.7109	NPC24777
Intermediate Similarity	0.7109	NPC65855
Intermediate Similarity	0.7109	NPC473524
Intermediate Similarity	0.7109	NPC292758
Intermediate Similarity	0.7107	NPC144682
Intermediate Similarity	0.7103	NPC150712
Intermediate Similarity	0.7099	NPC107240
Intermediate Similarity	0.7097	NPC79328
Intermediate Similarity	0.7089	NPC209377
Intermediate Similarity	0.7087	NPC66834
Intermediate Similarity	0.7087	NPC186469
Intermediate Similarity	0.7083	NPC473055
Intermediate Similarity	0.7083	NPC473052
Intermediate Similarity	0.708	NPC211218
Intermediate Similarity	0.7077	NPC302371
Intermediate Similarity	0.7068	NPC311737
Intermediate Similarity	0.7068	NPC38458
Intermediate Similarity	0.7063	NPC138942
Intermediate Similarity	0.7063	NPC470441
Intermediate Similarity	0.7063	NPC42383
Intermediate Similarity	0.7063	NPC303141
Intermediate Similarity	0.7063	NPC99557
Intermediate Similarity	0.7063	NPC219286
Intermediate Similarity	0.7059	NPC27581
Intermediate Similarity	0.7054	NPC224870
Intermediate Similarity	0.7044	NPC223077
Intermediate Similarity	0.7044	NPC193853
Intermediate Similarity	0.7044	NPC56887
Intermediate Similarity	0.7042	NPC300020
Intermediate Similarity	0.7042	NPC302171
Intermediate Similarity	0.7042	NPC33338
Intermediate Similarity	0.704	NPC471228
Intermediate Similarity	0.704	NPC168829
Intermediate Similarity	0.704	NPC235762
Intermediate Similarity	0.7037	NPC321133
Intermediate Similarity	0.7034	NPC104216
Intermediate Similarity	0.7034	NPC231163
Intermediate Similarity	0.7034	NPC113460
Intermediate Similarity	0.7034	NPC318591
Intermediate Similarity	0.7034	NPC322526
Intermediate Similarity	0.7034	NPC25493
Intermediate Similarity	0.7025	NPC289769
Intermediate Similarity	0.7025	NPC128062
Intermediate Similarity	0.7023	NPC59387
Intermediate Similarity	0.7023	NPC319803
Intermediate Similarity	0.7023	NPC263753
Intermediate Similarity	0.7021	NPC262641
Intermediate Similarity	0.7016	NPC130103
Intermediate Similarity	0.7016	NPC174911
Intermediate Similarity	0.7015	NPC471671
Intermediate Similarity	0.7015	NPC469609
Intermediate Similarity	0.7015	NPC154030
Intermediate Similarity	0.7015	NPC142638
Intermediate Similarity	0.7015	NPC131118
Intermediate Similarity	0.7015	NPC5932
Intermediate Similarity	0.7015	NPC317784
Intermediate Similarity	0.7008	NPC248904
Intermediate Similarity	0.7007	NPC298486
Intermediate Similarity	0.7	NPC66177
Intermediate Similarity	0.7	NPC8305
Intermediate Similarity	0.7	NPC268763
Remote Similarity	0.6992	NPC315921

Drug Structure

NPD1134 OpenBabel08201723592D 21 21 0 0 1 0 0 0 0 0999 V2000 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000248; DCL000687; DNC000873
DrugBank	DB01001
ChEMBL	CHEMBL714
IUPHAR/BPS	558
PharmaGKB	PA448068
KEGG Drug	D02147
PubChem CID	2083; 39859
ChEBI	2549
CAS Number	18559-94-9

Drug Properties

Molecular Weight	239.15
ALogP	-0.7949
MLogP	2.45
XLogP	1.173
HDA	3
HBD	4
Rotatable Bonds	11
TPSA	72.72
RO5 Violation	0