Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
Inchi Key : KESLVCKDQOQELG-UHFFFAOYSA-N
IUPAC : [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate
Pubchem ID : 15599871
Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 736.71
Volume : 868.733
Density : 0.848
nHA : 2
nHD : 0
nRot : 28
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 1.333
Stereo Centers : 9
TPSA : 26.3
logS : -8.671
logP: 15.666
logD7.4 : 8.158
ABSORPTION
Caco-2 Permeability : -5.152
MDCK Permeability : 0.00000255513
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.002
F20% : 0.006
F30% : 0.99
DISTRIBUTION
PPB : 1.05803
VD : 5.129
BBB Penetration : 0.045
Fu : 0.00330183
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.143
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.087
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.018
CYP 3A4 inhibitor : 0.118
CYP 3A4 substrate : 0.168
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MEDICINAL CHEMISTRY
QED : 0.048
SAscore : 4.745
Fsp : 0.941
MCE-18 : 64.485
NPscore : 1.546
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.309
H-HT : 0.159
DILI : 0.464
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.654
Skin Sensitization : 0.968
Carcinogencity : 0.011
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.263
Bioconcentration Factor : 0.721
IGC50 : 6.936
LC50FM : 2.889
LC50DM : 6.697
NR-AR : 0.006
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.154
NR-ER : 0.3
NR-ER-LBD : 0.642
NR-PPAR-gamma : 0.033
SR-ARE : 0.164
SR-ATAD5 : 0
SR-HSE : 0.09
SR-MMP : 0.017
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.804
t1/2 : 0
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