NPASS drugs

Drug Information

Drug ID:	NPD2667
Drug Name:	Venlafaxine Hydrochloride
Molecular Formula:	C17H27NO2.ClH
Canonical SMILES:	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C.Cl
Standard InCHI:	InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H
Standard InCHIKey:	QYRYFNHXARDNFZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2667

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	104
0.1-0.2	872
0.2-0.3	2425
0.3-0.4	8819
0.4-0.5	4280
0.5-0.6	8083
0.6-0.7	5324
0.7-0.8	951
0.8-0.85	30
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC321133
High Similarity	0.8583	NPC43275
Intermediate Similarity	0.8435	NPC201959
Intermediate Similarity	0.8333	NPC218323
Intermediate Similarity	0.8306	NPC471314
Intermediate Similarity	0.8306	NPC471315
Intermediate Similarity	0.8261	NPC113457
Intermediate Similarity	0.822	NPC166837
Intermediate Similarity	0.8211	NPC263835
Intermediate Similarity	0.8175	NPC62101

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Drug Structure

NPD2667 OpenBabel08211702172D 22 22 0 0 1 0 0 0 0 0999 V2000 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 -5.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 -5.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 -4.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 -2.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -0.1857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -3.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 19 22 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	277.20
ALogP	-1.2265
MLogP	3
XLogP	3.239
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	32.7
RO5 Violation	0