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Details of : 2,4A,8,8-TETRAMETHYL-DECAHYDRO-CYCLOPROPA[D]NAPHTHALENE
Canonical Smiles : CC1CCC2(CCCC(C23C1C3)(C)C)C
Inchi Key : OECAXGZVYRHQKP-UHFFFAOYSA-N
IUPAC : 2,4a,8,8-tetramethyl-1,1a,2,3,4,5,6,7-octahydrocyclopropa[j]naphthalene
Pubchem ID : 579617
Smiles : CC1CCC2(C)CCCC(C)(C)C23CC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.2
Volume : 242.327
Density : 0.851
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 : -6.07
logP: 5.313
logD7.4 : 4.778
ABSORPTION
Caco-2 Permeability : -4.596
MDCK Permeability : 0.0000112744
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.006
F20% : 0.06
F30% : 0.822
DISTRIBUTION
PPB : 0.979298
VD : 2.328
BBB Penetration : 0.569
Fu : 0.0475214
METABOLISM
CYP 1A2 inhibitor : 0.211
CYP 1A2 substrate : 0.824
CYP 2C19 inhibitor : 0.344
CYP 2C19 substrate : 0.953
CYP 2C9 inhibitor : 0.313
CYP 2C9 substrate : 0.745
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.648
CYP 3A4 inhibitor : 0.396
CYP 3A4 substrate : 0.361
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MEDICINAL CHEMISTRY
QED : 0.541
SAscore : 4.769
Fsp : 1
MCE-18 : 74.667
NPscore : 2.537
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 : 0.06
H-HT : 0.204
DILI : 0.049
AMES Toxicity : 0.058
Rat Oral Acute Toxicity : 0.051
FDAMDD : 0.142
Skin Sensitization : 0.898
Carcinogencity : 0.084
Eye Corrosion : 0.07
Eye Irritation : 0.865
Respiratory Toxicity : 0.938
Bioconcentration Factor : 2.965
IGC50 : 4.245
LC50FM : 4.275
LC50DM : 5.623
NR-AR : 0.02
NR-AR-LBD: 0.01
NR-AhR : 0.001
NR-Aromatase : 0.064
NR-ER : 0.272
NR-ER-LBD : 0.241
NR-PPAR-gamma : 0.009
SR-ARE : 0.039
SR-ATAD5 : 0.002
SR-HSE : 0.127
SR-MMP : 0.175
SR-p53 : 0.001
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 : 12.345
t1/2 : 0.063
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