NPASS drugs

Drug Information

Drug ID:	NPD4231
Drug Name:	Trihexyphenidyl
Molecular Formula:	C20H31NO
Canonical SMILES:	OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1
Standard InCHI:	InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
Standard InCHIKey:	HWHLPVGTWGOCJO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4231

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	771
0.2-0.3	2360
0.3-0.4	8793
0.4-0.5	11113
0.5-0.6	6564
0.6-0.7	1062
0.7-0.8	113
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8846	NPC65855
High Similarity	0.8846	NPC292758
Intermediate Similarity	0.7905	NPC228400
Intermediate Similarity	0.7905	NPC214200
Intermediate Similarity	0.7731	NPC285394
Intermediate Similarity	0.7731	NPC307020
Intermediate Similarity	0.7708	NPC133050
Intermediate Similarity	0.7692	NPC321133
Intermediate Similarity	0.7623	NPC268763
Intermediate Similarity	0.7623	NPC8305

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Drug Structure

NPD4231 OpenBabel08211704332D 23 25 0 0 1 0 0 0 0 0999 V2000 4.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4641 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 1 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 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001532; DAP001122
DrugBank	DB00376
ChEMBL	CHEMBL1490
IUPHAR/BPS	7315
PharmaGKB	PA164747026
KEGG Drug
PubChem CID	5572
ChEBI	9720
CAS Number	144-11-6

Drug Properties

Molecular Weight	301.24
ALogP	-2.5081
MLogP	3.44
XLogP	5.96
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	23.47
RO5 Violation	1