Canonical Smiles : CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC=C(C)C)C)C
Inchi Key : KLZWTHGLLDRKHD-CNWMGSDUSA-N
IUPAC : (3S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Pubchem ID : 129728407
Smiles : CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 8
TPSA : 20.23
logS : -6.608
logP: 7.417
logD7.4 : 5.739
ABSORPTION
Caco-2 Permeability : -4.8
MDCK Permeability : 0.00000852823
Pgp-inhibitor : 0.749
Pgp-substrate : 0
HIA : 0.006
F20% : 0.816
F30% : 0.912
DISTRIBUTION
PPB : 0.963941
VD : 4.312
BBB Penetration : 0.132
Fu : 0.0129398
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.527
CYP 2C19 inhibitor : 0.061
CYP 2C19 substrate : 0.974
CYP 2C9 inhibitor : 0.116
CYP 2C9 substrate : 0.534
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.624
CYP 3A4 inhibitor : 0.373
CYP 3A4 substrate : 0.863
|
|
MEDICINAL CHEMISTRY
QED : 0.462
SAscore : 4.69
Fsp : 0.862
MCE-18 : 74.111
NPscore : 3.387
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 : 0.055
H-HT : 0.303
DILI : 0.126
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.49
Skin Sensitization : 0.249
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.611
Bioconcentration Factor : 3.01
IGC50 : 4.715
LC50FM : 5.53
LC50DM : 6.154
NR-AR : 0.018
NR-AR-LBD: 0.013
NR-AhR : 0
NR-Aromatase : 0.286
NR-ER : 0.253
NR-ER-LBD : 0.88
NR-PPAR-gamma : 0.054
SR-ARE : 0.152
SR-ATAD5 : 0.002
SR-HSE : 0.098
SR-MMP : 0.654
SR-p53 : 0.007
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 : 20.482
t1/2 : 0.008
|