NPASS drugs

Drug Information

Drug ID:	NPD4229
Drug Name:	Trihexyphenidyl Hydrochloride
Molecular Formula:	C20H31NO.ClH
Canonical SMILES:	OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1.Cl
Standard InCHI:	InChI=1S/C20H31NO.ClH/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;1H
Standard InCHIKey:	QDWJJTJNXAKQKD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4229

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

Show entries

Search:

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4229 OpenBabel08211704332D 24 25 0 0 1 0 0 0 0 0999 V2000 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 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 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 5.0981 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3660 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 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0981 -4.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -1.2826 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.7679 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 24 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	301.24
ALogP	-2.5081
MLogP	3.44
XLogP	5.96
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	23.47
RO5 Violation	1