NPASS drugs

Drug Information

Drug ID:	NPD3718
Drug Name:	Fingolimod Hydrochloride
Molecular Formula:	C19H33NO2.ClH
Canonical SMILES:	CCCCCCCCc1ccc(cc1)CCC(CO)(CO)N.Cl
Standard InCHI:	"InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H"
Standard InCHIKey:	SWZTYAVBMYWFGS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3718

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	117761
0.1-0.2	90099
0.2-0.3	3446
0.3-0.4	356
0.4-0.5	70
0.5-0.6	7
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9697	NPC609578
Remote Similarity	0.5385	NPC123273
Remote Similarity	0.5385	NPC318325
Remote Similarity	0.5135	NPC210849
Remote Similarity	0.5135	NPC80097
Remote Similarity	0.5135	NPC571216
Remote Similarity	0.5128	NPC152411
Remote Similarity	0.5122	NPC324737

Drug Structure

NPD3718 OpenBabel08211703112D 27 26 0 0 0 0 0 0 0 0999 V2000 0.5000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 -8.0924 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7942 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	307.25
ALogP	-3.2285
MLogP	3.22
XLogP	6.61
HDA	3
HBD	3
Rotatable Bonds	16
TPSA	66.48
RO5 Violation	2