NPASS drugs

Drug Information

Drug ID:	NPD5128
Drug Name:
Molecular Formula:	C22H27ClF2O5
Canonical SMILES:	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C(=C[C@]12C)Cl)F)F
Standard InCHI:	InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1
Standard InCHIKey:	GGXMRPUKBWXVHE-MIHLVHIWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5128

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	152
0.1-0.2	967
0.2-0.3	3779
0.3-0.4	8463
0.4-0.5	8092
0.5-0.6	4639
0.6-0.7	3838
0.7-0.8	921
0.8-0.85	32
0.85-0.9	5
0.9-0.95	2
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	0.91	NPC144956
High Similarity	0.9091	NPC18509
High Similarity	0.8774	NPC2766
High Similarity	0.8692	NPC235077
High Similarity	0.8586	NPC168027
High Similarity	0.8586	NPC185936
High Similarity	0.8585	NPC44063
Intermediate Similarity	0.8384	NPC310010
Intermediate Similarity	0.8384	NPC326627
Intermediate Similarity	0.8302	NPC311612

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Drug Structure

NPD5128 OpenBabel08211706322D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.7165 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 3.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 0.4870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8435 1.4603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6870 1.9472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3739 2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 1.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 3.4081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0597 2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 0.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 1.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8435 0.4869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5304 1.4602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9338 1.4426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 4.4173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 0.9594 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -2.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 3.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -1.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -2.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -0.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 22 1 6 0 0 0 11 12 1 0 0 0 0 11 20 1 1 0 0 0 12 21 1 6 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 6 0 0 0 16 27 2 0 0 0 0 17 21 1 1 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 19 21 1 6 0 0 0 20 22 1 6 0 0 0 21 25 1 6 0 0 0 22 18 1 1 0 0 0 22 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001572
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9846332
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.15
ALogP	-0.1017
MLogP	3
XLogP	1.644
HDA	5
HBD	3
Rotatable Bonds	11
TPSA	94.83
RO5 Violation	0