Canonical Smiles : CC(=CCCC1(CCC2(C(C1O)CCC3C2(CCC4C3(CCC(C4(C)CO)O)C)C)C)CO)CO
Inchi Key : KJCYVGIGVGFORH-JTFRTWICSA-N
IUPAC : (1R,2S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-2,7-bis(hydroxymethyl)-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-4a,4b,7,10a-tetramethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-1,8-diol
Pubchem ID : 101677509
Smiles : CC(=CCCC1(CCC2(C(C1O)CCC3C2(CCC4C3(CCC(C4(C)CO)O)C)C)C)CO)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 492.38
Volume : 534.525
Density : 0.921
nHA : 5
nHD : 5
nRot : 6
nRing : 4
Max Ring : 18
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.273
Stereo Centers : 10
TPSA : 101.15
logS : -3.733
logP: 3.357
logD7.4 : 3.425
ABSORPTION
Caco-2 Permeability : -4.888
MDCK Permeability : 0.0000145862
Pgp-inhibitor : 0.032
Pgp-substrate : 0.001
HIA : 0.085
F20% : 0.513
F30% : 0.566
DISTRIBUTION
PPB : 0.955904
VD : 0.913
BBB Penetration : 0.083
Fu : 0.018974
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.817
CYP 2C9 inhibitor : 0.047
CYP 2C9 substrate : 0.024
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.165
CYP 3A4 inhibitor : 0.25
CYP 3A4 substrate : 0.174
|
|
MEDICINAL CHEMISTRY
QED : 0.353
SAscore : 5.117
Fsp : 0.933
MCE-18 : 86.483
NPscore : 2.736
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.05
H-HT : 0.356
DILI : 0.007
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.624
Skin Sensitization : 0.197
Carcinogencity : 0.015
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.859
Bioconcentration Factor : 1.425
IGC50 : 4.631
LC50FM : 5.393
LC50DM : 5.696
NR-AR : 0.026
NR-AR-LBD: 0.046
NR-AhR : 0
NR-Aromatase : 0.792
NR-ER : 0.197
NR-ER-LBD : 0.169
NR-PPAR-gamma : 0.027
SR-ARE : 0.45
SR-ATAD5 : 0.007
SR-HSE : 0.2
SR-MMP : 0.963
SR-p53 : 0.194
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.652
t1/2 : 0.155
|