Canonical Smiles : Cc1(C2Cc1C3(C(C2)O3)C)C
Inchi Key : Nqfuswigrkfahk-Azqaycessa-N
IUPAC : (1S,2R,4S,6S)-2,7,7-Trimethyl-3-Oxatricyclo[4.1.1.02,4]Octane
Pubchem ID : 1201536
Smiles : CC1(C)C2CC3OC3(C)C1C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 164.637
Density : 0.924
nHA : 1
nHD : 0
nRot : 0
nRing : 4
Max Ring : 0
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 4
TPSA : 12.53
logS : -3.002
logP: 2.889
logD7.4 : 2.878
ABSORPTION
Caco-2 Permeability : -4.543
MDCK Permeability : 0.000031321
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.003
F20% : 0.004
F30% : 0.101
DISTRIBUTION
PPB : 0.547063
VD : 1.939
BBB Penetration : 0.896
Fu : 0.530051
METABOLISM
CYP 1A2 inhibitor : 0.109
CYP 1A2 substrate : 0.363
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.896
CYP 2C9 inhibitor : 0.21
CYP 2C9 substrate : 0.213
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.699
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.296
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MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 4.754
Fsp : 1
MCE-18 : 48.6
NPscore : 3.117
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 : 0.016
H-HT : 0.216
DILI : 0.025
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.86
Skin Sensitization : 0.102
Carcinogencity : 0.054
Eye Corrosion : 0.771
Eye Irritation : 0.976
Respiratory Toxicity : 0.965
Bioconcentration Factor : 2.924
IGC50 : 4.7
LC50FM : 5.531
LC50DM : 5.728
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.005
NR-ER : 0.218
NR-ER-LBD : 0.571
NR-PPAR-gamma : 0.007
SR-ARE : 0.014
SR-ATAD5 : 0.003
SR-HSE : 0.008
SR-MMP : 0.078
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 19.038
t1/2 : 0.18
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