Canonical Smiles : CC1CCC2(O1)C(=C)C=CCC2(C)C
Inchi Key : DUPDJVDPPBFBPL-UHFFFAOYSA-N
IUPAC : 2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]dec-8-ene
Pubchem ID : 6450832
Smiles : C=C1C=CCC(C)(C)C12CCC(C)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.15
Volume : 219.809
Density : 0.874
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 2
TPSA : 9.23
logS : -3.64
logP: 3.57
logD7.4 : 3.332
ABSORPTION
Caco-2 Permeability : -4.515
MDCK Permeability : 0.0000272647
Pgp-inhibitor : 0.005
Pgp-substrate : 0
HIA : 0.003
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.832836
VD : 1.833
BBB Penetration : 0.198
Fu : 0.157441
METABOLISM
CYP 1A2 inhibitor : 0.138
CYP 1A2 substrate : 0.754
CYP 2C19 inhibitor : 0.305
CYP 2C19 substrate : 0.937
CYP 2C9 inhibitor : 0.142
CYP 2C9 substrate : 0.286
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.883
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.723
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 5.073
Fsp : 0.692
MCE-18 : 49.636
NPscore : 2.548
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.668
DILI : 0.136
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.187
FDAMDD : 0.504
Skin Sensitization : 0.827
Carcinogencity : 0.926
Eye Corrosion : 0.071
Eye Irritation : 0.553
Respiratory Toxicity : 0.967
Bioconcentration Factor : 2.145
IGC50 : 2.892
LC50FM : 3.908
LC50DM : 4.315
NR-AR : 0.048
NR-AR-LBD: 0.225
NR-AhR : 0.003
NR-Aromatase : 0.127
NR-ER : 0.096
NR-ER-LBD : 0.166
NR-PPAR-gamma : 0.195
SR-ARE : 0.448
SR-ATAD5 : 0.016
SR-HSE : 0.687
SR-MMP : 0.295
SR-p53 : 0.601
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.189
t1/2 : 0.254
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