NPASS drugs

Drug Information

Drug ID:	NPD6775
Drug Name:
Molecular Formula:	C27H29NO
Canonical SMILES:	CC(C(c1ccccc1)O)N(CC=C1c2ccccc2CCc2c1cccc2)C
Standard InCHI:	InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3
Standard InCHIKey:	BHVGOYREXHCFOE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6775

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	733
0.2-0.3	2193
0.3-0.4	8540
0.4-0.5	11614
0.5-0.6	6628
0.6-0.7	999
0.7-0.8	71
0.8-0.85	5
0.85-0.9	4
0.9-0.95	0
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	0.8661	NPC292758
High Similarity	0.8661	NPC65855
High Similarity	0.8611	NPC228400
High Similarity	0.8611	NPC214200
Intermediate Similarity	0.8065	NPC307020
Intermediate Similarity	0.8053	NPC226778
Intermediate Similarity	0.8053	NPC147000
Intermediate Similarity	0.8053	NPC150254
Intermediate Similarity	0.8053	NPC304761
Intermediate Similarity	0.7876	NPC327226
Intermediate Similarity	0.7826	NPC211551
Intermediate Similarity	0.7768	NPC226096
Intermediate Similarity	0.7768	NPC108606
Intermediate Similarity	0.7768	NPC164514
Intermediate Similarity	0.7768	NPC303611
Intermediate Similarity	0.7768	NPC290515
Intermediate Similarity	0.7638	NPC285394
Intermediate Similarity	0.7632	NPC316797
Intermediate Similarity	0.76	NPC326232
Intermediate Similarity	0.75	NPC20142
Intermediate Similarity	0.75	NPC215351
Intermediate Similarity	0.7463	NPC49577
Intermediate Similarity	0.7463	NPC475598
Intermediate Similarity	0.7463	NPC90194
Intermediate Similarity	0.7463	NPC474855
Intermediate Similarity	0.7463	NPC475318
Intermediate Similarity	0.7463	NPC474787
Intermediate Similarity	0.7463	NPC476102
Intermediate Similarity	0.7463	NPC9687
Intermediate Similarity	0.7463	NPC260045
Intermediate Similarity	0.7463	NPC273907
Intermediate Similarity	0.7463	NPC79465
Intermediate Similarity	0.7463	NPC293377
Intermediate Similarity	0.7463	NPC76785
Intermediate Similarity	0.7463	NPC118099
Intermediate Similarity	0.7463	NPC151706
Intermediate Similarity	0.7463	NPC474811
Intermediate Similarity	0.7424	NPC126859
Intermediate Similarity	0.7424	NPC259665
Intermediate Similarity	0.7424	NPC89769
Intermediate Similarity	0.7405	NPC268763
Intermediate Similarity	0.7405	NPC66177
Intermediate Similarity	0.7405	NPC8305
Intermediate Similarity	0.7388	NPC132847
Intermediate Similarity	0.7348	NPC124802
Intermediate Similarity	0.7313	NPC313663
Intermediate Similarity	0.7273	NPC24777
Intermediate Similarity	0.7227	NPC243601
Intermediate Similarity	0.7222	NPC304538
Intermediate Similarity	0.7209	NPC109151
Intermediate Similarity	0.7207	NPC199567
Intermediate Similarity	0.7203	NPC19856
Intermediate Similarity	0.7143	NPC40488
Intermediate Similarity	0.7143	NPC469666
Intermediate Similarity	0.7132	NPC273830
Intermediate Similarity	0.713	NPC21959
Intermediate Similarity	0.713	NPC172984
Intermediate Similarity	0.7107	NPC472979
Intermediate Similarity	0.7107	NPC27252
Intermediate Similarity	0.708	NPC470926
Intermediate Similarity	0.7063	NPC10286
Intermediate Similarity	0.7063	NPC213
Intermediate Similarity	0.7049	NPC64642
Intermediate Similarity	0.7049	NPC472982
Intermediate Similarity	0.7049	NPC149455
Intermediate Similarity	0.7045	NPC4974
Intermediate Similarity	0.704	NPC474544
Intermediate Similarity	0.704	NPC1986
Intermediate Similarity	0.7037	NPC99394
Intermediate Similarity	0.7037	NPC283012
Intermediate Similarity	0.7037	NPC329319
Intermediate Similarity	0.7037	NPC103326
Intermediate Similarity	0.7037	NPC475199
Intermediate Similarity	0.7037	NPC87299
Intermediate Similarity	0.7034	NPC155847
Intermediate Similarity	0.7034	NPC289381
Intermediate Similarity	0.7018	NPC128645
Intermediate Similarity	0.7016	NPC269340
Intermediate Similarity	0.7008	NPC82963
Intermediate Similarity	0.7	NPC99482
Remote Similarity	0.6992	NPC65310
Remote Similarity	0.6967	NPC472980
Remote Similarity	0.6957	NPC473360
Remote Similarity	0.6953	NPC137096
Remote Similarity	0.6953	NPC311737
Remote Similarity	0.6953	NPC38458
Remote Similarity	0.6944	NPC117180
Remote Similarity	0.6934	NPC3202
Remote Similarity	0.6934	NPC149379
Remote Similarity	0.6929	NPC101139
Remote Similarity	0.6928	NPC233650
Remote Similarity	0.6923	NPC33168
Remote Similarity	0.6923	NPC321133
Remote Similarity	0.6923	NPC311242
Remote Similarity	0.6903	NPC1793
Remote Similarity	0.6897	NPC58674
Remote Similarity	0.6897	NPC245974
Remote Similarity	0.6891	NPC469481
Remote Similarity	0.6883	NPC169743
Remote Similarity	0.6883	NPC134858
Remote Similarity	0.688	NPC471188
Remote Similarity	0.6879	NPC150712
Remote Similarity	0.6875	NPC328824
Remote Similarity	0.6875	NPC44649
Remote Similarity	0.6875	NPC211237
Remote Similarity	0.687	NPC265521
Remote Similarity	0.687	NPC316896
Remote Similarity	0.686	NPC194390
Remote Similarity	0.686	NPC113326
Remote Similarity	0.686	NPC88267
Remote Similarity	0.686	NPC224610
Remote Similarity	0.6853	NPC473922
Remote Similarity	0.6852	NPC164449
Remote Similarity	0.6852	NPC184030
Remote Similarity	0.6833	NPC51015
Remote Similarity	0.6828	NPC185838
Remote Similarity	0.6818	NPC169485
Remote Similarity	0.6818	NPC84281
Remote Similarity	0.6818	NPC317474
Remote Similarity	0.6818	NPC291027
Remote Similarity	0.6818	NPC213126
Remote Similarity	0.6815	NPC210950
Remote Similarity	0.6815	NPC199738
Remote Similarity	0.6809	NPC193528
Remote Similarity	0.6807	NPC51333
Remote Similarity	0.6807	NPC78119
Remote Similarity	0.6807	NPC132078
Remote Similarity	0.6807	NPC216468
Remote Similarity	0.6795	NPC210140
Remote Similarity	0.6795	NPC150879
Remote Similarity	0.6791	NPC95733
Remote Similarity	0.6791	NPC62101
Remote Similarity	0.6791	NPC477248
Remote Similarity	0.6791	NPC477249
Remote Similarity	0.6789	NPC133050
Remote Similarity	0.6786	NPC93843
Remote Similarity	0.6786	NPC478140
Remote Similarity	0.6774	NPC24101
Remote Similarity	0.6774	NPC96224
Remote Similarity	0.6765	NPC17374
Remote Similarity	0.6763	NPC325568
Remote Similarity	0.6761	NPC211468
Remote Similarity	0.6761	NPC170170
Remote Similarity	0.6761	NPC219233
Remote Similarity	0.6759	NPC247298
Remote Similarity	0.6757	NPC95429
Remote Similarity	0.675	NPC469457
Remote Similarity	0.675	NPC213730
Remote Similarity	0.675	NPC294741
Remote Similarity	0.6742	NPC314192
Remote Similarity	0.6741	NPC29477
Remote Similarity	0.6739	NPC257390
Remote Similarity	0.6738	NPC316906
Remote Similarity	0.6735	NPC476151
Remote Similarity	0.6735	NPC179825
Remote Similarity	0.6735	NPC191376
Remote Similarity	0.6735	NPC321505
Remote Similarity	0.6733	NPC26601
Remote Similarity	0.6727	NPC73637
Remote Similarity	0.6727	NPC121478
Remote Similarity	0.672	NPC290566
Remote Similarity	0.672	NPC145638
Remote Similarity	0.6719	NPC118202
Remote Similarity	0.6716	NPC255253
Remote Similarity	0.6715	NPC69496
Remote Similarity	0.6713	NPC323123
Remote Similarity	0.6696	NPC474354
Remote Similarity	0.6696	NPC172128
Remote Similarity	0.6694	NPC40258
Remote Similarity	0.6694	NPC239854
Remote Similarity	0.6694	NPC91461
Remote Similarity	0.6694	NPC7686
Remote Similarity	0.6694	NPC318154
Remote Similarity	0.6692	NPC474862
Remote Similarity	0.6691	NPC218323
Remote Similarity	0.6691	NPC208757
Remote Similarity	0.6691	NPC322366
Remote Similarity	0.669	NPC231163
Remote Similarity	0.669	NPC318591
Remote Similarity	0.6689	NPC246587
Remote Similarity	0.6689	NPC428
Remote Similarity	0.6689	NPC135538
Remote Similarity	0.6689	NPC147390
Remote Similarity	0.6689	NPC476571
Remote Similarity	0.6689	NPC24233
Remote Similarity	0.6667	NPC474847
Remote Similarity	0.6667	NPC474479
Remote Similarity	0.6667	NPC190663
Remote Similarity	0.6667	NPC476757
Remote Similarity	0.6667	NPC120251
Remote Similarity	0.6667	NPC470925
Remote Similarity	0.6667	NPC474149
Remote Similarity	0.6667	NPC472414
Remote Similarity	0.6667	NPC171372
Remote Similarity	0.6667	NPC154899
Remote Similarity	0.6667	NPC317254
Remote Similarity	0.6667	NPC471133
Remote Similarity	0.6667	NPC233396
Remote Similarity	0.6644	NPC475578
Remote Similarity	0.6644	NPC477565

Drug Structure

NPD6775 OpenBabel08211710072D 30 33 0 0 1 0 0 0 0 0999 V2000 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -2.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.6623 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 2.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6583 -1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 -0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 0.5633 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 3.4641 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 21 2 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 19 28 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001461
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65823
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.22
ALogP	0.0143
MLogP	4.21
XLogP	10.602
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	23.47
RO5 Violation	1