Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C)C(C)C
Inchi Key : BBTIMXAYZRWPNG-VJSFXXLFSA-N
IUPAC : (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 14890646
Smiles : CCC(CCC(C)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C)C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.39
Volume : 482.068
Density : 0.86
nHA : 1
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 9
TPSA : 20.23
logS : -6.632
logP: 7.495
logD7.4 : 6.182
ABSORPTION
Caco-2 Permeability : -4.793
MDCK Permeability : 0.00000885323
Pgp-inhibitor : 0.686
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.128
F30% : 0.598
DISTRIBUTION
PPB : 0.974116
VD : 1.993
BBB Penetration : 0.667
Fu : 0.014415
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.547
CYP 2C19 inhibitor : 0.078
CYP 2C19 substrate : 0.972
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.637
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.717
CYP 3A4 inhibitor : 0.189
CYP 3A4 substrate : 0.856
|
|
MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 4.448
Fsp : 0.931
MCE-18 : 68.464
NPscore : 2.669
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 : 0.083
H-HT : 0.161
DILI : 0.438
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.101
FDAMDD : 0.565
Skin Sensitization : 0.062
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.555
Bioconcentration Factor : 2.879
IGC50 : 5.008
LC50FM : 6.222
LC50DM : 6.632
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.024
NR-ER : 0.342
NR-ER-LBD : 0.897
NR-PPAR-gamma : 0.005
SR-ARE : 0.07
SR-ATAD5 : 0.001
SR-HSE : 0.064
SR-MMP : 0.788
SR-p53 : 0.006
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 : 11.753
t1/2 : 0.013
|