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Details of : Caryophylleneoxide
Canonical Smiles : Cc(C)(C)Oc(=O)N1Ccc(=Cc(=O)O)Cc1
Inchi Key : Picpnxsvavwvic-Uhfffaoysa-N
IUPAC : 2-[1-[(2-Methylpropan-2-Yl)Oxycarbonyl]Piperidin-4-Ylidene]Acetic Acid
Pubchem ID : 10681562
Smiles : CC(C)(C)OC(=O)N1CC=C(CC(=O)O)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 241.13
Volume : 245.8
Density : 0.981
nHA : 5
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 0
TPSA : 66.84
logS : -1.692
logP: 2.01
logD7.4 : 1.237
ABSORPTION
Caco-2 Permeability : -4.985
MDCK Permeability : 0.0000659169
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.149
F30% : 0.205
DISTRIBUTION
PPB : 0.740892
VD : 0.235
BBB Penetration : 0.027
Fu : 0.335502
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.075
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.241
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.958
CYP 2D6 inhibitor : 0.181
CYP 2D6 substrate : 0.176
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.103
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 2.476
Fsp : 0.667
MCE-18 : 13
NPscore : -0.427
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.648
DILI : 0.924
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.126
Skin Sensitization : 0.507
Carcinogencity : 0.945
Eye Corrosion : 0.601
Eye Irritation : 0.592
Respiratory Toxicity : 0.034
Bioconcentration Factor : 0.055
IGC50 : 2.258
LC50FM : 3.291
LC50DM : 3.212
NR-AR : 0.58
NR-AR-LBD: 0.012
NR-AhR : 0.054
NR-Aromatase : 0.006
NR-ER : 0.237
NR-ER-LBD : 0.433
NR-PPAR-gamma : 0.849
SR-ARE : 0.051
SR-ATAD5 : 0.004
SR-HSE : 0.105
SR-MMP : 0.011
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.958
t1/2 : 0.924
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