Canonical Smiles : CC(=C)C1C2C(C2(C)C)CCC1(C)C=C
Inchi Key : LKQMMFFQYMYQOJ-QVHKTLOISA-N
IUPAC : (1R,2R,3S,6R)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane
Pubchem ID : 56842786
Smiles : CC(=C)C1C2C(C2(C)C)CCC1(C)C=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 2
nRing : 2
Max Ring : 7
nHet: 0
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 4
TPSA : 0
logS : -5.737
logP: 4.98
logD7.4 : 4.606
ABSORPTION
Caco-2 Permeability : -4.538
MDCK Permeability : 0.0000175909
Pgp-inhibitor : 0.151
Pgp-substrate : 0
HIA : 0.006
F20% : 0.038
F30% : 0.016
DISTRIBUTION
PPB : 0.894235
VD : 2.329
BBB Penetration : 0.699
Fu : 0.0569904
METABOLISM
CYP 1A2 inhibitor : 0.285
CYP 1A2 substrate : 0.6
CYP 2C19 inhibitor : 0.353
CYP 2C19 substrate : 0.936
CYP 2C9 inhibitor : 0.383
CYP 2C9 substrate : 0.481
CYP 2D6 inhibitor : 0.095
CYP 2D6 substrate : 0.827
CYP 3A4 inhibitor : 0.685
CYP 3A4 substrate : 0.392
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MEDICINAL CHEMISTRY
QED : 0.583
SAscore : 4.442
Fsp : 0.733
MCE-18 : 40.615
NPscore : 3.076
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.1
DILI : 0.035
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.263
FDAMDD : 0.429
Skin Sensitization : 0.046
Carcinogencity : 0.036
Eye Corrosion : 0.43
Eye Irritation : 0.583
Respiratory Toxicity : 0.606
Bioconcentration Factor : 3.288
IGC50 : 4.322
LC50FM : 5.055
LC50DM : 6.799
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.01
NR-ER : 0.104
NR-ER-LBD : 0.566
NR-PPAR-gamma : 0.002
SR-ARE : 0.023
SR-ATAD5 : 0.005
SR-HSE : 0.189
SR-MMP : 0.586
SR-p53 : 0.004
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 : 1
EXCRETION
CL : 8.204
t1/2 : 0.04
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