NPASS drugs

Drug Information

Drug ID:	NPD8360
Drug Name:	Docetaxel Hydrate
Molecular Formula:	C43H53NO14.3H2O
Canonical SMILES:	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(OC(C)(C)C)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O.O.O.O
Standard InCHI:	InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1
Standard InCHIKey:	XCDIRYDKECHIPE-QHEQPUDQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8360

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	181
0.1-0.2	793
0.2-0.3	1838
0.3-0.4	3894
0.4-0.5	8036
0.5-0.6	9619
0.6-0.7	5984
0.7-0.8	455
0.8-0.85	56
0.85-0.9	4
0.9-0.95	16
0.95-1	14

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	0.9882	NPC471623
High Similarity	0.9708	NPC471754
High Similarity	0.9708	NPC473300
High Similarity	0.9708	NPC453583
High Similarity	0.9708	NPC475336
High Similarity	0.9708	NPC317882
High Similarity	0.9651	NPC67246
High Similarity	0.9651	NPC33372
High Similarity	0.9593	NPC324251
High Similarity	0.9593	NPC275170

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Drug Structure

NPD8360 OpenBabel08211713012D 72 74 0 0 1 0 0 0 0 0999 V2000 5.2964 -5.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9086 -8.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 -3.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8992 -7.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 -7.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1072 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -4.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4185 -7.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -4.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8666 -8.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0716 -6.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 -3.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -4.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9678 -8.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1728 -6.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 -3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2370 -4.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 -5.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -6.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6209 -7.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 -5.6040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7603 -3.7340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3305 -3.7340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6660 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 -3.3965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4313 -5.6603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4758 -3.9484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5454 -5.0938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8846 -4.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7800 -5.9695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7221 -7.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -1.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 -6.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7603 -4.6406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3305 -4.6406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3267 -6.7546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8749 -2.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2536 -6.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 -3.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 -5.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -4.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -4.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1702 -7.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 -2.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6492 -7.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2370 -3.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 -4.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3752 -6.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -5.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -2.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -10.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2666 -0.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -11.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 -2.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 -6.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -5.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -0.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 -8.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 -9.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -9.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4089 -0.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1243 -0.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 -11.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -11.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 40 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 42 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 22 29 2 0 0 0 0 23 45 2 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 25 36 1 0 0 0 0 26 55 1 1 0 0 0 27 41 1 1 0 0 0 27 46 1 0 0 0 0 28 42 1 1 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 40 1 0 0 0 0 30 32 1 0 0 0 0 30 44 1 6 0 0 0 31 34 1 0 0 0 0 31 47 1 1 0 0 0 32 37 1 6 0 0 0 32 48 1 0 0 0 0 33 35 1 0 0 0 0 33 41 1 1 0 0 0 33 42 1 0 0 0 0 34 41 1 0 0 0 0 34 49 2 0 0 0 0 35 43 1 6 0 0 0 35 56 1 0 0 0 0 36 50 2 0 0 0 0 36 56 1 0 0 0 0 37 51 2 0 0 0 0 37 55 1 0 0 0 0 38 44 2 3 0 0 0 38 52 1 0 0 0 0 38 58 1 0 0 0 0 39 58 1 0 0 0 0 40 43 1 0 0 0 0 41 8 1 1 0 0 0 42 57 1 6 0 0 0 43 53 1 6 0 0 0 46 62 1 0 0 0 0 47 63 1 0 0 0 0 48 64 1 0 0 0 0 52 65 1 0 0 0 0 53 66 1 0 0 0 0 59 67 1 0 0 0 0 59 68 1 0 0 0 0 60 69 1 0 0 0 0 60 70 1 0 0 0 0 61 71 1 0 0 0 0 61 72 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	807.35
ALogP	-0.4179
MLogP	4.54
XLogP	5.05
HDA	15
HBD	5
Rotatable Bonds	26
TPSA	227.94
RO5 Violation	3