NPASS drugs

Drug Information

Drug ID:	NPD4102
Drug Name:	Difemerine Hydrochloride
Molecular Formula:	C20H25NO3.ClH
Canonical SMILES:	CN(CC(OC(=O)C(c1ccccc1)(c1ccccc1)O)(C)C)C.Cl
Standard InCHI:	InChI=1S/C20H25NO3.ClH/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17;/h5-14,23H,15H2,1-4H3;1H
Standard InCHIKey:	QRHDDSUGMIAILK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4102

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	85
0.1-0.2	474
0.2-0.3	1637
0.3-0.4	4414
0.4-0.5	10360
0.5-0.6	11584
0.6-0.7	2236
0.7-0.8	99
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8175	NPC65310
Intermediate Similarity	0.7913	NPC160382
Intermediate Similarity	0.7565	NPC160548
Intermediate Similarity	0.7565	NPC175852
Intermediate Similarity	0.7565	NPC210529
Intermediate Similarity	0.7537	NPC313663
Intermediate Similarity	0.75	NPC156648
Intermediate Similarity	0.7462	NPC14141
Intermediate Similarity	0.7462	NPC471466
Intermediate Similarity	0.7438	NPC281604

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Drug Structure

NPD4102 OpenBabel08211704332D 26 26 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -4.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 -0.4087 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -4.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 23 26 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	327.18
ALogP	-0.0128
MLogP	3.22
XLogP	5.54
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	49.77
RO5 Violation	1