NPASS drugs

Drug Information

Drug ID:	NPD5125
Drug Name:	Tofogliflozin Hydrate
Molecular Formula:	C22H26O6.H2O
Canonical SMILES:	OC[C@H]1O[C@]2(OCc3c2cc(cc3)Cc2ccc(cc2)CC)[C@@H]([C@H]([C@@H]1O)O)O.O
Standard InCHI:	InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1
Standard InCHIKey:	ZXOCGDDVNPDRIW-NHFZGCSJSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5125

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	169
0.1-0.2	802
0.2-0.3	1537
0.3-0.4	3769
0.4-0.5	7773
0.5-0.6	9165
0.6-0.7	6542
0.7-0.8	1119
0.8-0.85	12
0.85-0.9	2
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
High Similarity	0.8512	NPC233923
High Similarity	0.8512	NPC146673
Intermediate Similarity	0.8448	NPC30563
Intermediate Similarity	0.8448	NPC264784
Intermediate Similarity	0.8362	NPC276061
Intermediate Similarity	0.8362	NPC474148
Intermediate Similarity	0.8333	NPC37714
Intermediate Similarity	0.8333	NPC152384
Intermediate Similarity	0.8279	NPC238582
Intermediate Similarity	0.8246	NPC148060

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Drug Structure

NPD5125 OpenBabel08211706322D 35 37 0 0 1 0 0 0 0 0999 V2000 0.5000 -5.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 -5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0191 -2.4021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9973 -2.1942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6664 -2.9373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3574 -3.8884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3793 -4.0963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6590 -0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 -1.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6446 -2.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0265 -4.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9670 -4.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 -3.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2845 -1.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3137 -3.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0047 -4.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 13 2 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 16 17 2 0 0 0 0 18 11 1 6 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 1 0 0 0 20 21 1 0 0 0 0 20 25 1 6 0 0 0 21 22 1 1 0 0 0 21 26 1 0 0 0 0 22 17 1 6 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 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	386.17
ALogP	-1.5447
MLogP	3.22
XLogP	5.254
HDA	6
HBD	4
Rotatable Bonds	9
TPSA	99.38
RO5 Violation	1