NPASS drugs

Drug Information

Drug ID:	NPD4656
Drug Name:	Diphenidol Hydrochloride
Molecular Formula:	C21H27NO.ClH
Canonical SMILES:	OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1.Cl
Standard InCHI:	InChI=1S/C21H27NO.ClH/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22;/h1-2,4-7,11-14,23H,3,8-10,15-18H2;1H
Standard InCHIKey:	AVZIYZHXZAYGJS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4656

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	112
0.1-0.2	768
0.2-0.3	2655
0.3-0.4	9103
0.4-0.5	10437
0.5-0.6	6586
0.6-0.7	1123
0.7-0.8	104
0.8-0.85	0
0.85-0.9	2
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	0.8846	NPC292758
High Similarity	0.8846	NPC65855
Intermediate Similarity	0.7905	NPC228400
Intermediate Similarity	0.7905	NPC214200
Intermediate Similarity	0.7788	NPC33168
Intermediate Similarity	0.7731	NPC285394
Intermediate Similarity	0.7731	NPC307020
Intermediate Similarity	0.7708	NPC133050
Intermediate Similarity	0.7661	NPC313663
Intermediate Similarity	0.7653	NPC95429
Intermediate Similarity	0.7615	NPC211551
Intermediate Similarity	0.7576	NPC474354
Intermediate Similarity	0.757	NPC289381
Intermediate Similarity	0.757	NPC316797
Intermediate Similarity	0.757	NPC155847
Intermediate Similarity	0.7549	NPC172128
Intermediate Similarity	0.75	NPC126859
Intermediate Similarity	0.75	NPC89769
Intermediate Similarity	0.75	NPC259665
Intermediate Similarity	0.75	NPC474211
Intermediate Similarity	0.75	NPC327226
Intermediate Similarity	0.748	NPC268763
Intermediate Similarity	0.748	NPC8305
Intermediate Similarity	0.748	NPC66177
Intermediate Similarity	0.7475	NPC168855
Intermediate Similarity	0.7429	NPC215351
Intermediate Similarity	0.7429	NPC20142
Intermediate Similarity	0.7419	NPC124802
Intermediate Similarity	0.7411	NPC24101
Intermediate Similarity	0.7411	NPC96224
Intermediate Similarity	0.7395	NPC326232
Intermediate Similarity	0.7395	NPC321133
Intermediate Similarity	0.7364	NPC147000
Intermediate Similarity	0.7364	NPC304761
Intermediate Similarity	0.7364	NPC226778
Intermediate Similarity	0.7364	NPC150254
Intermediate Similarity	0.7327	NPC203076
Intermediate Similarity	0.73	NPC304538
Intermediate Similarity	0.7287	NPC316906
Intermediate Similarity	0.7282	NPC199567
Intermediate Similarity	0.7282	NPC1793
Intermediate Similarity	0.7273	NPC283012
Intermediate Similarity	0.7273	NPC109151
Intermediate Similarity	0.7273	NPC475199
Intermediate Similarity	0.7264	NPC151715
Intermediate Similarity	0.7264	NPC76938
Intermediate Similarity	0.7257	NPC153690
Intermediate Similarity	0.7255	NPC198747
Intermediate Similarity	0.7245	NPC328178
Intermediate Similarity	0.7228	NPC99482
Intermediate Similarity	0.7222	NPC108606
Intermediate Similarity	0.7222	NPC164514
Intermediate Similarity	0.7222	NPC303611
Intermediate Similarity	0.7222	NPC290515
Intermediate Similarity	0.7222	NPC226096
Intermediate Similarity	0.7203	NPC82963
Intermediate Similarity	0.7196	NPC32714
Intermediate Similarity	0.7196	NPC26244
Intermediate Similarity	0.719	NPC273830
Intermediate Similarity	0.719	NPC316896
Intermediate Similarity	0.7182	NPC51015
Intermediate Similarity	0.7172	NPC117180
Intermediate Similarity	0.717	NPC271440
Intermediate Similarity	0.7165	NPC257390
Intermediate Similarity	0.7143	NPC311737
Intermediate Similarity	0.7143	NPC38458
Intermediate Similarity	0.7143	NPC470926
Intermediate Similarity	0.713	NPC82664
Intermediate Similarity	0.713	NPC132271
Intermediate Similarity	0.713	NPC474149
Intermediate Similarity	0.713	NPC473388
Intermediate Similarity	0.713	NPC292730
Intermediate Similarity	0.713	NPC311242
Intermediate Similarity	0.713	NPC216520
Intermediate Similarity	0.7117	NPC19856
Intermediate Similarity	0.7109	NPC149379
Intermediate Similarity	0.7109	NPC3202
Intermediate Similarity	0.71	NPC329319
Intermediate Similarity	0.71	NPC87299
Intermediate Similarity	0.71	NPC99394
Intermediate Similarity	0.71	NPC103326
Intermediate Similarity	0.7087	NPC211237
Intermediate Similarity	0.7083	NPC189371
Intermediate Similarity	0.708	NPC231705
Intermediate Similarity	0.7075	NPC265521
Intermediate Similarity	0.7075	NPC45040
Intermediate Similarity	0.7075	NPC128645
Intermediate Similarity	0.7071	NPC184030
Intermediate Similarity	0.7071	NPC164449
Intermediate Similarity	0.7064	NPC225464
Intermediate Similarity	0.7045	NPC219233
Intermediate Similarity	0.7045	NPC211468
Intermediate Similarity	0.7045	NPC170170
Intermediate Similarity	0.7043	NPC258056
Intermediate Similarity	0.7043	NPC24777
Intermediate Similarity	0.7043	NPC158854
Intermediate Similarity	0.704	NPC65310
Intermediate Similarity	0.7037	NPC21959
Intermediate Similarity	0.703	NPC172984
Intermediate Similarity	0.7018	NPC142297
Intermediate Similarity	0.7	NPC132078
Intermediate Similarity	0.7	NPC78119
Intermediate Similarity	0.7	NPC125732
Intermediate Similarity	0.7	NPC51333
Intermediate Similarity	0.7	NPC92730
Intermediate Similarity	0.7	NPC216468
Remote Similarity	0.6992	NPC323123
Remote Similarity	0.699	NPC93843
Remote Similarity	0.6984	NPC305717
Remote Similarity	0.6981	NPC192
Remote Similarity	0.6964	NPC168829
Remote Similarity	0.6964	NPC178902
Remote Similarity	0.6964	NPC68055
Remote Similarity	0.6952	NPC470877
Remote Similarity	0.6944	NPC128062
Remote Similarity	0.6944	NPC58674
Remote Similarity	0.6939	NPC66655
Remote Similarity	0.6937	NPC294741
Remote Similarity	0.6937	NPC213730
Remote Similarity	0.6937	NPC469457
Remote Similarity	0.6931	NPC121478
Remote Similarity	0.6931	NPC73637
Remote Similarity	0.693	NPC271274
Remote Similarity	0.6923	NPC474473
Remote Similarity	0.6903	NPC288411
Remote Similarity	0.6903	NPC323810
Remote Similarity	0.6893	NPC3210
Remote Similarity	0.6887	NPC177420
Remote Similarity	0.6887	NPC123273
Remote Similarity	0.6887	NPC471307
Remote Similarity	0.6887	NPC209764
Remote Similarity	0.6887	NPC159178
Remote Similarity	0.6887	NPC280347
Remote Similarity	0.6887	NPC141139
Remote Similarity	0.6887	NPC121872
Remote Similarity	0.6887	NPC316108
Remote Similarity	0.6887	NPC74936
Remote Similarity	0.6887	NPC242240
Remote Similarity	0.6887	NPC78041
Remote Similarity	0.6887	NPC318325
Remote Similarity	0.6885	NPC43275
Remote Similarity	0.6885	NPC268572
Remote Similarity	0.6881	NPC3371
Remote Similarity	0.6881	NPC274678
Remote Similarity	0.6875	NPC40258
Remote Similarity	0.6875	NPC91461
Remote Similarity	0.6875	NPC318154
Remote Similarity	0.6875	NPC7686
Remote Similarity	0.687	NPC151706
Remote Similarity	0.687	NPC260045
Remote Similarity	0.687	NPC475318
Remote Similarity	0.687	NPC49577
Remote Similarity	0.687	NPC9687
Remote Similarity	0.687	NPC273907
Remote Similarity	0.687	NPC474811
Remote Similarity	0.687	NPC76785
Remote Similarity	0.687	NPC79465
Remote Similarity	0.687	NPC118099
Remote Similarity	0.687	NPC474787
Remote Similarity	0.687	NPC476102
Remote Similarity	0.687	NPC27252
Remote Similarity	0.687	NPC474855
Remote Similarity	0.687	NPC472979
Remote Similarity	0.687	NPC472980
Remote Similarity	0.687	NPC90194
Remote Similarity	0.687	NPC475598
Remote Similarity	0.687	NPC293377
Remote Similarity	0.6863	NPC477770
Remote Similarity	0.6863	NPC146703
Remote Similarity	0.6861	NPC185838
Remote Similarity	0.686	NPC283468
Remote Similarity	0.6855	NPC291027
Remote Similarity	0.6855	NPC84281
Remote Similarity	0.6855	NPC317474
Remote Similarity	0.6855	NPC169485
Remote Similarity	0.6855	NPC213126
Remote Similarity	0.6852	NPC210497
Remote Similarity	0.6852	NPC3358
Remote Similarity	0.6852	NPC162314
Remote Similarity	0.6852	NPC147284
Remote Similarity	0.6852	NPC306884
Remote Similarity	0.6852	NPC94139
Remote Similarity	0.685	NPC218323
Remote Similarity	0.6842	NPC243601
Remote Similarity	0.6842	NPC167336
Remote Similarity	0.6842	NPC138942
Remote Similarity	0.6822	NPC79917
Remote Similarity	0.6822	NPC55561
Remote Similarity	0.6822	NPC120251
Remote Similarity	0.6814	NPC135784
Remote Similarity	0.681	NPC11554
Remote Similarity	0.6803	NPC122009
Remote Similarity	0.68	NPC471314
Remote Similarity	0.68	NPC471315
Remote Similarity	0.6797	NPC17374
Remote Similarity	0.6797	NPC469666
Remote Similarity	0.6794	NPC132847
Remote Similarity	0.6792	NPC113460
Remote Similarity	0.6792	NPC25493
Remote Similarity	0.6789	NPC152415

Drug Structure

NPD4656 OpenBabel08211705262D 25 26 0 0 0 0 0 0 0 0999 V2000 8.0981 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 -1.3211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	309.21
ALogP	-1.5936
MLogP	3.55
XLogP	6.781
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	23.47
RO5 Violation	1