Canonical Smiles : CC1C(=C)CCC1(C)C2=C(C=C(C(=C2I)Br)C)O
Inchi Key : JXIXIAABBVUSSF-ZUZCIYMTSA-N
IUPAC : 4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-3-iodo-5-methylphenol
Pubchem ID : 23425301
Smiles : CC1C(=C)CCC1(C)C2=C(C=C(C(=C2I)Br)C)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 419.96
Volume : 293.688
Density : 1.43
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 2
TPSA : 20.23
logS : -5.917
logP: 5.088
logD7.4 : 4.289
ABSORPTION
Caco-2 Permeability : -4.692
MDCK Permeability : 0.000019355
Pgp-inhibitor : 0.234
Pgp-substrate : 0
HIA : 0.086
F20% : 0.192
F30% : 0.014
DISTRIBUTION
PPB : 0.986651
VD : 3.443
BBB Penetration : 0.631
Fu : 0.0215668
METABOLISM
CYP 1A2 inhibitor : 0.921
CYP 1A2 substrate : 0.898
CYP 2C19 inhibitor : 0.565
CYP 2C19 substrate : 0.768
CYP 2C9 inhibitor : 0.583
CYP 2C9 substrate : 0.837
CYP 2D6 inhibitor : 0.601
CYP 2D6 substrate : 0.902
CYP 3A4 inhibitor : 0.469
CYP 3A4 substrate : 0.474
|
|
MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 4.164
Fsp : 0.467
MCE-18 : 53.818
NPscore : 1.519
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.093
DILI : 0.125
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.47
FDAMDD : 0.577
Skin Sensitization : 0.536
Carcinogencity : 0.064
Eye Corrosion : 0.014
Eye Irritation : 0.92
Respiratory Toxicity : 0.922
Bioconcentration Factor : 3.037
IGC50 : 5.222
LC50FM : 6.522
LC50DM : 6.451
NR-AR : 0.126
NR-AR-LBD: 0.063
NR-AhR : 0.278
NR-Aromatase : 0.455
NR-ER : 0.213
NR-ER-LBD : 0.31
NR-PPAR-gamma : 0.955
SR-ARE : 0.196
SR-ATAD5 : 0.008
SR-HSE : 0.701
SR-MMP : 0.78
SR-p53 : 0.476
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.732
t1/2 : 0.136
|