Canonical Smiles : CC1=CCC2=C(CC(=CCC1)C)OC=C2C
Inchi Key : VMDXHYHOJPKFEK-IAVOFVOCSA-N
IUPAC : (5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Pubchem ID : 636458
Smiles : CC1=CCc2c(C)coc2CC(C)=CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.15
Volume : 249.128
Density : 0.868
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 13
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 0
TPSA : 13.14
logS : -4.965
logP: 5.689
logD7.4 : 4.39
ABSORPTION
Caco-2 Permeability : -4.606
MDCK Permeability : 0.000019514
Pgp-inhibitor : 0.957
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.991
F30% : 0.993
DISTRIBUTION
PPB : 0.964117
VD : 5.401
BBB Penetration : 0.168
Fu : 0.0413571
METABOLISM
CYP 1A2 inhibitor : 0.847
CYP 1A2 substrate : 0.318
CYP 2C19 inhibitor : 0.798
CYP 2C19 substrate : 0.127
CYP 2C9 inhibitor : 0.646
CYP 2C9 substrate : 0.743
CYP 2D6 inhibitor : 0.13
CYP 2D6 substrate : 0.805
CYP 3A4 inhibitor : 0.529
CYP 3A4 substrate : 0.2
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MEDICINAL CHEMISTRY
QED : 0.587
SAscore : 3.791
Fsp : 0.467
MCE-18 : 26
NPscore : 2.631
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 : 0.016
H-HT : 0.726
DILI : 0.739
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.28
FDAMDD : 0.047
Skin Sensitization : 0.403
Carcinogencity : 0.904
Eye Corrosion : 0.003
Eye Irritation : 0.029
Respiratory Toxicity : 0.162
Bioconcentration Factor : 2.347
IGC50 : 2.56
LC50FM : 4.277
LC50DM : 5.511
NR-AR : 0.144
NR-AR-LBD: 0.005
NR-AhR : 0.022
NR-Aromatase : 0.093
NR-ER : 0.119
NR-ER-LBD : 0.26
NR-PPAR-gamma : 0.236
SR-ARE : 0.116
SR-ATAD5 : 0.005
SR-HSE : 0.163
SR-MMP : 0.363
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 0
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 : 13.047
t1/2 : 0.32
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