Canonical Smiles : Cc1(Ccc2(Ccc3(C4=Ccc5C(C(Ccc5(C4Ccc3(C2C1)C)C)O)(C)C)C)C)C
Inchi Key : Zdfuasmrjuvzjp-Giihibibsa-N
IUPAC : (3S,4Ar,6As,6Bs,8Ar,12Ar,14Ar,14Br)-4,4,6A,6B,8A,11,11,14B-Octamethyl-1,2,3,4A,5,7,8,9,10,12,12A,13,14,14A-Tetradecahydropicen-3-Ol
Pubchem ID : 12312990
Smiles : CC1(C)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1
Click here to download sdf file
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 : -6.187
logP: 7.824
logD7.4 : 5.792
ABSORPTION
Caco-2 Permeability : -5.03
MDCK Permeability : 0.00000677645
Pgp-inhibitor : 0.053
Pgp-substrate : 0
HIA : 0.028
F20% : 0.206
F30% : 0.883
DISTRIBUTION
PPB : 0.997828
VD : 1.781
BBB Penetration : 0.883
Fu : 0.0249421
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.407
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.966
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.458
CYP 2D6 inhibitor : 0.105
CYP 2D6 substrate : 0.693
CYP 3A4 inhibitor : 0.207
CYP 3A4 substrate : 0.51
|
|
MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.646
Fsp : 0.933
MCE-18 : 102.207
NPscore : 3.382
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 : 0.154
DILI : 0.008
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.094
FDAMDD : 0.713
Skin Sensitization : 0.037
Carcinogencity : 0.016
Eye Corrosion : 0.004
Eye Irritation : 0.41
Respiratory Toxicity : 0.967
Bioconcentration Factor : 2.908
IGC50 : 5.434
LC50FM : 6.821
LC50DM : 6.585
NR-AR : 0.005
NR-AR-LBD: 0.016
NR-AhR : 0
NR-Aromatase : 0.572
NR-ER : 0.3
NR-ER-LBD : 0.833
NR-PPAR-gamma : 0.094
SR-ARE : 0.16
SR-ATAD5 : 0.002
SR-HSE : 0.06
SR-MMP : 0.786
SR-p53 : 0.003
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 : 15.199
t1/2 : 0.008
|