Canonical Smiles : CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Inchi Key : HCXVJBMSMIARIN-PHZDYDNGSA-N
IUPAC : (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 5280794
Smiles : CCC(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 20.23
logS : -6.978
logP: 7.436
logD7.4 : 6.262
ABSORPTION
Caco-2 Permeability : -4.668
MDCK Permeability : 0.00000751818
Pgp-inhibitor : 0.066
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.008
F30% : 0.185
DISTRIBUTION
PPB : 0.986714
VD : 2.408
BBB Penetration : 0.691
Fu : 0.0157289
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.603
CYP 2C19 inhibitor : 0.074
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.106
CYP 2C9 substrate : 0.132
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.643
CYP 3A4 inhibitor : 0.339
CYP 3A4 substrate : 0.852
|
|
MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 4.571
Fsp : 0.862
MCE-18 : 69
NPscore : 2.802
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 : 0.012
H-HT : 0.011
DILI : 0.055
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.539
Skin Sensitization : 0.025
Carcinogencity : 0.054
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.19
Bioconcentration Factor : 3.367
IGC50 : 4.978
LC50FM : 5.511
LC50DM : 6.355
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.005
NR-ER : 0.369
NR-ER-LBD : 0.923
NR-PPAR-gamma : 0.005
SR-ARE : 0.135
SR-ATAD5 : 0.001
SR-HSE : 0.052
SR-MMP : 0.943
SR-p53 : 0.015
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 : 15.958
t1/2 : 0.014
|