NPASS drugs

Drug Information

Drug ID:	NPD6908
Drug Name:	Hydrocortamate Hydrochloride
Molecular Formula:	C27H41NO6.ClH
Canonical SMILES:	CCN(CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CC.Cl
Standard InCHI:	InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1
Standard InCHIKey:	AKQNAIYKSALPKV-OYHXESGYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6908

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	81
0.1-0.2	515
0.2-0.3	2569
0.3-0.4	9187
0.4-0.5	8675
0.5-0.6	5112
0.6-0.7	4118
0.7-0.8	628
0.8-0.85	5
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	0.8496	NPC44063
Intermediate Similarity	0.8348	NPC2766
Intermediate Similarity	0.819	NPC218602
Intermediate Similarity	0.8108	NPC18509
Intermediate Similarity	0.8051	NPC43775
Intermediate Similarity	0.7982	NPC22388
Intermediate Similarity	0.7965	NPC144956
Intermediate Similarity	0.7851	NPC145501
Intermediate Similarity	0.7845	NPC137657
Intermediate Similarity	0.7845	NPC235889

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Drug Structure

NPD6908 OpenBabel08211710072D 37 39 0 0 1 0 0 0 0 0999 V2000 6.5234 -3.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6711 -4.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 -2.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 -7.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -6.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -5.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 -5.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -4.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -7.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 -6.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 -6.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -5.9563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1266 -5.4668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8227 -4.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2773 -3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -5.4663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6714 -5.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1263 -4.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2779 -3.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9987 -1.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2462 -7.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 -3.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -2.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -3.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 26 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 17 25 1 0 0 0 0 18 29 2 0 0 0 0 19 8 1 1 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 6 0 0 0 21 24 1 0 0 0 0 21 30 1 6 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 6 0 0 0 25 3 1 6 0 0 0 26 27 1 1 0 0 0 27 22 1 6 0 0 0 27 33 1 0 0 0 0 30 36 1 0 0 0 0 33 37 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	475.29
ALogP	-0.2356
MLogP	3.66
XLogP	1.235
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	104.14
RO5 Violation	0