NPASS drugs

Drug Information

Drug ID:	NPD7741
Drug Name:	atocalcitol
Molecular Formula:	C32H46O4
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@@]3([C@@H]2CC[C@H]3[C@H](COCc2cccc(c2)C(O)(C)C)C)C)/C1
Standard InCHI:	InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28-,29+,30-,32-/m0/s1
Standard InCHIKey:	CFIFSLBCJAXYTC-CXKVQAAJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7741

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	186
0.1-0.2	877
0.2-0.3	1503
0.3-0.4	3258
0.4-0.5	7075
0.5-0.6	11585
0.6-0.7	5686
0.7-0.8	707
0.8-0.85	11
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	0.8793	NPC472862
High Similarity	0.8534	NPC169616
Intermediate Similarity	0.8264	NPC238582
Intermediate Similarity	0.8197	NPC233923
Intermediate Similarity	0.8197	NPC146673
Intermediate Similarity	0.8175	NPC5486
Intermediate Similarity	0.8142	NPC19856
Intermediate Similarity	0.8103	NPC149455
Intermediate Similarity	0.8103	NPC64642
Intermediate Similarity	0.8103	NPC472982

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Drug Structure

NPD7741 OpenBabel08211712032D 39 42 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 -3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9429 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2519 -2.2725 0.0000 C 0 0 0 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 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 -2.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8992 -1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 2 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 32 1 0 0 0 0 16 23 2 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 18 27 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 1 1 6 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 24 29 1 0 0 0 0 26 31 1 0 0 0 0 27 33 1 6 0 0 0 28 32 1 6 0 0 0 29 32 1 6 0 0 0 30 34 1 1 0 0 0 31 35 1 0 0 0 0 32 5 1 6 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005197
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	494.34
ALogP	0.4006
MLogP	4.54
XLogP	6.812
HDA	4
HBD	3
Rotatable Bonds	14
TPSA	69.92
RO5 Violation	1