Canonical Smiles : Cc1(Ccc2(C3Ccc4C5(Ccc(C(C5Ccc4(C3(Cc=C2C1)C)C)(C)C)O)C)C)C
Inchi Key : Ybypzrupfjpzsu-Vtyfqiibsa-N
IUPAC : (3S,4Ar,6Ar,6Ar,6Br,12Ar,14Ar,14Br)-4,4,6A,6B,10,10,12A,14B-Octamethyl-1,2,3,4A,5,6,6A,7,9,11,12,13,14,14A-Tetradecahydropicen-3-Ol
Pubchem ID : 14831162
Smiles : CC1(C)CCC2(C)C(=CCC3(C)C2CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 490.807
Density : 0.869
nHA : 1
nHD : 1
nRot : 0
nRing : 5
Max Ring : 22
nHet: 1
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 8
TPSA : 20.23
logS : -5.8
logP: 7.355
logD7.4 : 5.355
ABSORPTION
Caco-2 Permeability : -5.008
MDCK Permeability : 0.00000723667
Pgp-inhibitor : 0.156
Pgp-substrate : 0
HIA : 0.015
F20% : 0.748
F30% : 0.867
DISTRIBUTION
PPB : 0.979932
VD : 1.606
BBB Penetration : 0.32
Fu : 0.02321
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.414
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.97
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.631
CYP 2D6 inhibitor : 0.067
CYP 2D6 substrate : 0.844
CYP 3A4 inhibitor : 0.187
CYP 3A4 substrate : 0.334
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.712
Fsp : 0.933
MCE-18 : 102.207
NPscore : 2.889
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 : 0.004
H-HT : 0.178
DILI : 0.01
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.085
FDAMDD : 0.795
Skin Sensitization : 0.073
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.553
Respiratory Toxicity : 0.956
Bioconcentration Factor : 3.069
IGC50 : 5.38
LC50FM : 6.956
LC50DM : 6.521
NR-AR : 0.006
NR-AR-LBD: 0.018
NR-AhR : 0
NR-Aromatase : 0.526
NR-ER : 0.275
NR-ER-LBD : 0.891
NR-PPAR-gamma : 0.153
SR-ARE : 0.256
SR-ATAD5 : 0.002
SR-HSE : 0.043
SR-MMP : 0.821
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
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 : 15.129
t1/2 : 0.01
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