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Details of : 4-Stigmastanen-3-one
Canonical Smiles : CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=O)C(C)C
Inchi Key : RUVUHIUYGJBLGI-XJZKHKOHSA-N
IUPAC :
Pubchem ID :
Smiles : CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 0
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 8
TPSA : 17.07
logS : -6.51
logP: 8.044
logD7.4 : 7.108
ABSORPTION
Caco-2 Permeability : -4.783
MDCK Permeability : 0.00000830516
Pgp-inhibitor : 0.957
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.978
F30% : 0.931
DISTRIBUTION
PPB : 0.929859
VD : 1.283
BBB Penetration : 0.36
Fu : 0.0125874
METABOLISM
CYP 1A2 inhibitor : 0.092
CYP 1A2 substrate : 0.546
CYP 2C19 inhibitor : 0.196
CYP 2C19 substrate : 0.924
CYP 2C9 inhibitor : 0.247
CYP 2C9 substrate : 0.301
CYP 2D6 inhibitor : 0.111
CYP 2D6 substrate : 0.345
CYP 3A4 inhibitor : 0.642
CYP 3A4 substrate : 0.797
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MEDICINAL CHEMISTRY
QED : 0.401
SAscore : 4.41
Fsp : 0.897
MCE-18 : 67.745
NPscore : 2.593
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 : 0.875
H-HT : 0.25
DILI : 0.866
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.04
Skin Sensitization : 0.964
Carcinogencity : 0.131
Eye Corrosion : 0.958
Eye Irritation : 0.918
Respiratory Toxicity : 0.969
Bioconcentration Factor : 2.816
IGC50 : 5.019
LC50FM : 5.867
LC50DM : 5.745
NR-AR : 0.048
NR-AR-LBD: 0.06
NR-AhR : 0.002
NR-Aromatase : 0.119
NR-ER : 0.153
NR-ER-LBD : 0.244
NR-PPAR-gamma : 0.472
SR-ARE : 0.102
SR-ATAD5 : 0.007
SR-HSE : 0.079
SR-MMP : 0.584
SR-p53 : 0.14
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 : 6.383
t1/2 : 0.172
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