NPASS drugs

Drug Information

Drug ID:	NPD4025
Drug Name:
Molecular Formula:	C20H24FNO
Canonical SMILES:	Fc1ccc(cc1)CCN1CCC(CC1)C(c1ccccc1)O
Standard InCHI:	InChI=1S/C20H24FNO/c21-19-8-6-16(7-9-19)10-13-22-14-11-18(12-15-22)20(23)17-4-2-1-3-5-17/h1-9,18,20,23H,10-15H2
Standard InCHIKey:	HRSUYEGDQAVTRC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4025

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	97
0.1-0.2	727
0.2-0.3	2356
0.3-0.4	8839
0.4-0.5	11152
0.5-0.6	6688
0.6-0.7	936
0.7-0.8	90
0.8-0.85	3
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	0.8972	NPC65855
High Similarity	0.8972	NPC292758
Intermediate Similarity	0.8224	NPC214200
Intermediate Similarity	0.8224	NPC228400
Intermediate Similarity	0.8167	NPC307020
Intermediate Similarity	0.7869	NPC285394
Intermediate Similarity	0.7818	NPC327226
Intermediate Similarity	0.7768	NPC211551
Intermediate Similarity	0.7757	NPC20142
Intermediate Similarity	0.7757	NPC215351

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Drug Structure

NPD4025 OpenBabel08211704332D 24 26 0 0 1 0 0 0 0 0999 V2000 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 F 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 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 17 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012204
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44363475
ChEBI
CAS Number

Drug Properties

Molecular Weight	313.18
ALogP	-0.6095
MLogP	3.33
XLogP	5.629
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	23.47
RO5 Violation	1