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Details of : Carvone-10-Acetate
Canonical Smiles : Cc1=Ccc(Cc1=O)C(=C)C
Inchi Key : Uldhmxukgwmisq-Uhfffaoysa-N
IUPAC : 2-Methyl-5-Prop-1-En-2-Ylcyclohex-2-En-1-One
Pubchem ID : 7439
Smiles : C=C(C)C1C=CC(C)C(=O)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 2
TPSA : 17.07
logS : -1.916
logP: 2.136
logD7.4 : 1.211
ABSORPTION
Caco-2 Permeability : -4.366
MDCK Permeability : 0.0000278709
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.02
F30% : 0.003
DISTRIBUTION
PPB : 0.529627
VD : 0.84
BBB Penetration : 0.99
Fu : 0.393481
METABOLISM
CYP 1A2 inhibitor : 0.126
CYP 1A2 substrate : 0.816
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.824
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.211
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.734
CYP 3A4 inhibitor : 0.1
CYP 3A4 substrate : 0.291
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MEDICINAL CHEMISTRY
QED : 0.524
SAscore : 4.094
Fsp : 0.5
MCE-18 : 16.8
NPscore : 2.672
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.046
DILI : 0.455
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.032
Skin Sensitization : 0.041
Carcinogencity : 0.432
Eye Corrosion : 0.832
Eye Irritation : 0.912
Respiratory Toxicity : 0.694
Bioconcentration Factor : 0.698
IGC50 : 2.636
LC50FM : 3.777
LC50DM : 4.41
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.033
NR-Aromatase : 0.005
NR-ER : 0.115
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.003
SR-ARE : 0.032
SR-ATAD5 : 0.009
SR-HSE : 0.013
SR-MMP : 0.032
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.606
t1/2 : 0.766
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