NPASS drugs

Drug Information

Drug ID:	NPD4658
Drug Name:	Diphenidol
Molecular Formula:	C21H27NO
Canonical SMILES:	OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1
Standard InCHI:	InChI=1S/C21H27NO/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
Standard InCHIKey:	OGAKLTJNUQRZJU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4658

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

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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

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Drug Structure

NPD4658 OpenBabel08211705262D 24 26 0 0 0 0 0 0 0 0999 V2000 -5.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -3.7321 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 1.5000 0.8660 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 -4.7321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -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 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 -3.8660 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 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 -3.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -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 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 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001133
DrugBank	DB01231
ChEMBL	CHEMBL936
IUPHAR/BPS	7163
PharmaGKB	PA164746037
KEGG Drug	D03858
PubChem CID	3055
ChEBI	4638
CAS Number	972-02-1

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