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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	60495
0.1-0.2	141551
0.2-0.3	9412
0.3-0.4	227
0.4-0.5	37
0.5-0.6	8
0.6-0.7	8
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7083	NPC478926
Intermediate Similarity	0.7067	NPC488911
Remote Similarity	0.6974	NPC482048
Remote Similarity	0.6974	NPC611793
Remote Similarity	0.6533	NPC323031
Remote Similarity	0.6429	NPC18509
Remote Similarity	0.6429	NPC131756
Remote Similarity	0.6429	NPC319582
Remote Similarity	0.6429	NPC599892
Remote Similarity	0.6429	NPC607205
Remote Similarity	0.5584	NPC44063
Remote Similarity	0.5584	NPC235800
Remote Similarity	0.5584	NPC611921
Remote Similarity	0.5467	NPC327665
Remote Similarity	0.5395	NPC325611
Remote Similarity	0.5139	NPC257176
Remote Similarity	0.5139	NPC607162
Remote Similarity	0.5068	NPC328539

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	0
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