Canonical Smiles : CC1CCC=C2C1(C3C(C3(C)C)CC2)C
Inchi Key : MBIPADCEHSKJDQ-UHFFFAOYSA-N
IUPAC : 1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Pubchem ID : 28481
Smiles : CC1CCC=C2C1(C3C(C3(C)C)CC2)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 4
TPSA : 0
logS : -5.634
logP: 4.836
logD7.4 : 4.289
ABSORPTION
Caco-2 Permeability : -4.509
MDCK Permeability : 0.0000144587
Pgp-inhibitor : 0.284
Pgp-substrate : 0
HIA : 0.003
F20% : 0.156
F30% : 0.172
DISTRIBUTION
PPB : 0.950044
VD : 2.903
BBB Penetration : 0.724
Fu : 0.0412298
METABOLISM
CYP 1A2 inhibitor : 0.272
CYP 1A2 substrate : 0.641
CYP 2C19 inhibitor : 0.379
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.382
CYP 2C9 substrate : 0.82
CYP 2D6 inhibitor : 0.04
CYP 2D6 substrate : 0.855
CYP 3A4 inhibitor : 0.255
CYP 3A4 substrate : 0.331
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 4.25
Fsp : 0.867
MCE-18 : 50.214
NPscore : 3.157
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 : 0.002
H-HT : 0.173
DILI : 0.036
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.125
FDAMDD : 0.649
Skin Sensitization : 0.05
Carcinogencity : 0.1
Eye Corrosion : 0.047
Eye Irritation : 0.27
Respiratory Toxicity : 0.924
Bioconcentration Factor : 3.196
IGC50 : 4.525
LC50FM : 5.595
LC50DM : 6.109
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.047
NR-ER : 0.142
NR-ER-LBD : 0.8
NR-PPAR-gamma : 0.003
SR-ARE : 0.055
SR-ATAD5 : 0.004
SR-HSE : 0.057
SR-MMP : 0.677
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.867
t1/2 : 0.041
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