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Details of : Stigmasta-5,22-dien-3beta-ol, Acetate
Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
Inchi Key : IZEUIYYDWBKERE-WPVBTHCNSA-N
IUPAC : [(3S)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Pubchem ID : 6432445
Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.38
Volume : 520.177
Density : 0.874
nHA : 2
nHD : 0
nRot : 7
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.318
Stereo Centers : 9
TPSA : 26.3
logS : -7.111
logP: 7.746
logD7.4 : 6.336
ABSORPTION
Caco-2 Permeability : -4.657
MDCK Permeability : 0.00000769966
Pgp-inhibitor : 0.445
Pgp-substrate : 0
HIA : 0.003
F20% : 0.008
F30% : 0.479
DISTRIBUTION
PPB : 0.98366
VD : 2.64
BBB Penetration : 0.473
Fu : 0.0167069
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.377
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.934
CYP 2C9 inhibitor : 0.092
CYP 2C9 substrate : 0.142
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.535
CYP 3A4 inhibitor : 0.355
CYP 3A4 substrate : 0.753
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MEDICINAL CHEMISTRY
QED : 0.297
SAscore : 4.602
Fsp : 0.839
MCE-18 : 70.737
NPscore : 2.613
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 : 0.008
H-HT : 0.024
DILI : 0.504
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.505
Skin Sensitization : 0.025
Carcinogencity : 0.07
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.345
Bioconcentration Factor : 3.431
IGC50 : 5.046
LC50FM : 5.735
LC50DM : 6.533
NR-AR : 0.004
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.005
NR-ER : 0.163
NR-ER-LBD : 0.959
NR-PPAR-gamma : 0.022
SR-ARE : 0.072
SR-ATAD5 : 0.001
SR-HSE : 0.078
SR-MMP : 0.889
SR-p53 : 0.069
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 : 7.854
t1/2 : 0.012
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