Canonical Smiles : CC(C=CCC1(C2CCC(C2)C1=C)C)C(=O)O
Inchi Key : IHMZZHKCEDANPL-IKDNAOCWSA-N
IUPAC : (E)-2-methyl-5-[(1S,2R,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-3-enoic acid
Pubchem ID : 101386282
Smiles : CC(C=CCC1(C2CCC(C2)C1=C)C)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 260.554
Density : 0.899
nHA : 2
nHD : 1
nRot : 4
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 4
TPSA : 37.3
logS : -3.968
logP: 3.282
logD7.4 : 3.121
ABSORPTION
Caco-2 Permeability : -4.699
MDCK Permeability : 0.0000221729
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.007
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.891795
VD : 0.591
BBB Penetration : 0.92
Fu : 0.126544
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.656
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.76
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.915
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.342
CYP 3A4 inhibitor : 0.033
CYP 3A4 substrate : 0.111
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MEDICINAL CHEMISTRY
QED : 0.754
SAscore : 5.255
Fsp : 0.667
MCE-18 : 34.72
NPscore : 2.839
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.103
DILI : 0.033
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.072
FDAMDD : 0.047
Skin Sensitization : 0.085
Carcinogencity : 0.112
Eye Corrosion : 0.195
Eye Irritation : 0.586
Respiratory Toxicity : 0.363
Bioconcentration Factor : 0.466
IGC50 : 2.901
LC50FM : 3.303
LC50DM : 3.892
NR-AR : 0.029
NR-AR-LBD: 0.005
NR-AhR : 0.008
NR-Aromatase : 0.011
NR-ER : 0.09
NR-ER-LBD : 0.498
NR-PPAR-gamma : 0.931
SR-ARE : 0.029
SR-ATAD5 : 0.008
SR-HSE : 0.062
SR-MMP : 0.077
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
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 : 3.211
t1/2 : 0.273
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