Canonical Smiles : CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C
Inchi Key : YWJGYBXHXATAQY-BOTWUFHUSA-N
IUPAC : [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
Pubchem ID : 94225
Smiles : CC(=O)OC1CCC2(C)C3CCC4(C)C(=CCC5(C)CCC(C)(C)CC54)C3(C)CCC2C1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.4
Volume : 531.553
Density : 0.881
nHA : 2
nHD : 0
nRot : 2
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 8
TPSA : 26.3
logS : -6.796
logP: 7.786
logD7.4 : 5.567
ABSORPTION
Caco-2 Permeability : -4.944
MDCK Permeability : 0.00000749805
Pgp-inhibitor : 0.159
Pgp-substrate : 0
HIA : 0.026
F20% : 0.36
F30% : 0.858
DISTRIBUTION
PPB : 0.987008
VD : 1.699
BBB Penetration : 0.416
Fu : 0.0194933
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.248
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.965
CYP 2C9 inhibitor : 0.072
CYP 2C9 substrate : 0.467
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.339
CYP 3A4 inhibitor : 0.172
CYP 3A4 substrate : 0.4
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MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 4.806
Fsp : 0.906
MCE-18 : 103.574
NPscore : 2.903
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 : 0.001
H-HT : 0.154
DILI : 0.021
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.81
Skin Sensitization : 0.025
Carcinogencity : 0.015
Eye Corrosion : 0.004
Eye Irritation : 0.812
Respiratory Toxicity : 0.946
Bioconcentration Factor : 2.893
IGC50 : 5.469
LC50FM : 7.221
LC50DM : 6.282
NR-AR : 0.012
NR-AR-LBD: 0.019
NR-AhR : 0
NR-Aromatase : 0.793
NR-ER : 0.169
NR-ER-LBD : 0.897
NR-PPAR-gamma : 0.134
SR-ARE : 0.156
SR-ATAD5 : 0.006
SR-HSE : 0.035
SR-MMP : 0.582
SR-p53 : 0.02
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 : 5.376
t1/2 : 0.009
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