NPASS drugs

Drug Information

Drug ID:	NPD6909
Drug Name:	Hydrocortamate
Molecular Formula:	C27H41NO6
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
Standard InCHI:	InChI=1S/C27H41NO6/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/t19-,20-,21-,24+,25-,26-,27-/m0/s1
Standard InCHIKey:	FWFVLWGEFDIZMJ-FOMYWIRZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6909

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

NPD6909 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 4.2454 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -0.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -3.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.9577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8486 -1.4683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5448 -0.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3935 -1.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8484 -0.4895 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 3.7208 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 -3.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 3.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 2.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 0.1863 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 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001187
DrugBank	DB00769
ChEMBL	CHEMBL1201263
IUPHAR/BPS
PharmaGKB	PA164745515
KEGG Drug
PubChem CID	84088
ChEBI	50851
CAS Number	76-47-1

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