NPASS drugs

Drug Information

Drug ID:	NPD1137
Drug Name:	Fospropofol Disodium
Molecular Formula:	C13H21O5P.2Na
Canonical SMILES:	CC(c1cccc(c1OCOP(=O)([O-])[O-])C(C)C)C.[Na+].[Na+]
Standard InCHI:	InChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2
Standard InCHIKey:	LWYLQNWMSGFCOZ-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1137

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	240
0.1-0.2	1210
0.2-0.3	3105
0.3-0.4	10072
0.4-0.5	3490
0.5-0.6	8271
0.6-0.7	4241
0.7-0.8	259
0.8-0.85	2
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	0.8165	NPC24327
Intermediate Similarity	0.8165	NPC12870
Intermediate Similarity	0.7982	NPC473809
Intermediate Similarity	0.7946	NPC30416
Intermediate Similarity	0.7845	NPC199462
Intermediate Similarity	0.783	NPC321956
Intermediate Similarity	0.7798	NPC470161
Intermediate Similarity	0.7778	NPC141003
Intermediate Similarity	0.7778	NPC35344
Intermediate Similarity	0.7759	NPC470723

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Drug Structure

NPD1137 OpenBabel08201723592D 21 19 0 0 0 0 0 0 0 0999 V2000 2.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0596 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.8301 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 18 19 1 0 0 0 0 M CHG 4 14 -1 15 -1 20 1 21 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	286.10
ALogP	-0.7545
MLogP	2.23
XLogP	3.14
HDA	4
HBD	0
Rotatable Bonds	12
TPSA	91.46
RO5 Violation	0