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Details of : (22E)-stigmasta-4,22,25-trien-3-one
Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=C)C
Inchi Key : BLMXNQVGERRIAW-LPJPOILFSA-N
IUPAC : (8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 71307333
Smiles : C=C(C)C(C=CC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C)CC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 408.34
Volume : 474.159
Density : 0.861
nHA : 1
nHD : 0
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 23
Flexibility : 0.217
Stereo Centers : 8
TPSA : 17.07
logS : -6.685
logP: 7.121
logD7.4 : 5.951
ABSORPTION
Caco-2 Permeability : -4.735
MDCK Permeability : 0.00000705013
Pgp-inhibitor : 0.366
Pgp-substrate : 0
HIA : 0.01
F20% : 0.089
F30% : 0.244
DISTRIBUTION
PPB : 0.985316
VD : 2.663
BBB Penetration : 0.932
Fu : 0.0148622
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.642
CYP 2C19 inhibitor : 0.128
CYP 2C19 substrate : 0.928
CYP 2C9 inhibitor : 0.206
CYP 2C9 substrate : 0.242
CYP 2D6 inhibitor : 0.065
CYP 2D6 substrate : 0.892
CYP 3A4 inhibitor : 0.62
CYP 3A4 substrate : 0.724
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MEDICINAL CHEMISTRY
QED : 0.422
SAscore : 4.769
Fsp : 0.759
MCE-18 : 68.824
NPscore : 2.929
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.042
DILI : 0.484
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.761
Skin Sensitization : 0.033
Carcinogencity : 0.129
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.951
Bioconcentration Factor : 2.997
IGC50 : 5.01
LC50FM : 5.402
LC50DM : 6.552
NR-AR : 0.001
NR-AR-LBD: 0.007
NR-AhR : 0.001
NR-Aromatase : 0.033
NR-ER : 0.197
NR-ER-LBD : 0.885
NR-PPAR-gamma : 0.336
SR-ARE : 0.214
SR-ATAD5 : 0.002
SR-HSE : 0.084
SR-MMP : 0.944
SR-p53 : 0.058
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 14.683
t1/2 : 0.04
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