Canonical Smiles : Cc1(Ccc2(Ccc3(C(=Ccc4C3(Ccc5C4(Ccc(C5(C)C)O)C)C)C2C1)C)Co)C
Inchi Key : Pszdoeiiijfcfe-Osqdelbusa-N
IUPAC : (3S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-8A-(Hydroxymethyl)-4,4,6A,6B,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Ol
Pubchem ID : 101761
Smiles : CC1(C)CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.38
Volume : 499.598
Density : 0.885
nHA : 2
nHD : 2
nRot : 1
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 8
TPSA : 40.46
logS : -5.029
logP: 6.755
logD7.4 : 5.173
ABSORPTION
Caco-2 Permeability : -4.982
MDCK Permeability : 0.00000804806
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.024
F20% : 0.107
F30% : 0.878
DISTRIBUTION
PPB : 0.989515
VD : 1.175
BBB Penetration : 0.809
Fu : 0.0242737
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.204
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.146
CYP 2C9 substrate : 0.266
CYP 2D6 inhibitor : 0.071
CYP 2D6 substrate : 0.524
CYP 3A4 inhibitor : 0.384
CYP 3A4 substrate : 0.443
|
|
MEDICINAL CHEMISTRY
QED : 0.424
SAscore : 4.702
Fsp : 0.933
MCE-18 : 102.207
NPscore : 3.326
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 : 0.246
DILI : 0.006
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.686
Skin Sensitization : 0.012
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.095
Respiratory Toxicity : 0.968
Bioconcentration Factor : 3.054
IGC50 : 5.216
LC50FM : 6.414
LC50DM : 6.546
NR-AR : 0.008
NR-AR-LBD: 0.016
NR-AhR : 0
NR-Aromatase : 0.691
NR-ER : 0.194
NR-ER-LBD : 0.729
NR-PPAR-gamma : 0.187
SR-ARE : 0.24
SR-ATAD5 : 0.004
SR-HSE : 0.049
SR-MMP : 0.904
SR-p53 : 0.022
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 : 13.615
t1/2 : 0.014
|