NPASS drugs

Drug Information

Drug ID:	NPD3169
Drug Name:	MCS-18
Molecular Formula:	C18H2O11
Canonical SMILES:	O=c1c2oc3c4c(=O)c2oc2c1oc1c(c2=O)oc2c(c1=O)oc(c3=O)c(o4)C2
Standard InCHI:	InChI=1S/C18H2O11/c19-4-9-2-1-3-10(26-9)5(20)14-12(25-3)7(22)16-18(28-14)8(23)17-15(29-16)6(21)11(24-2)13(4)27-17/h1H2
Standard InCHIKey:	CWTRWBQDJJZMKE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3169

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	227
0.1-0.2	8118
0.2-0.3	19877
0.3-0.4	2495
0.4-0.5	153
0.5-0.6	18
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6296	NPC110396
Remote Similarity	0.6111	NPC106547
Remote Similarity	0.5818	NPC75134

Drug Structure

NPD3169 OpenBabel08211702562D 29 35 0 0 0 0 0 0 0 0999 V2000 2.9561 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -4.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -0.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -2.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -3.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -3.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -1.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 -3.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -5.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -3.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -2.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 1.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 -0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 -3.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 9 2 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 19 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 21 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 22 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 23 2 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008942
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.96
ALogP	-4.736
MLogP	2.23
XLogP	0.165
HDA	11
HBD	0
Rotatable Bonds	0
TPSA	140.73
RO5 Violation	1