Canonical Smiles : Cc(C)C1Ccc2(C3C1C4C2(C4C3)C)C
Inchi Key : Xbwacjdeqiztpr-Uhfffaoysa-N
IUPAC : 1,2-Dimethyl-8-Propan-2-Yltetracyclo[4.4.0.02,4.03,7]Decane
Pubchem ID : 519960
Smiles : CC(C)C1CCC2(C)C3CC4C(C13)C42C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 233.77
Density : 0.873
nHA : 0
nHD : 0
nRot : 1
nRing : 5
Max Ring : 0
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 7
TPSA : 0
logS : -5.283
logP: 4.148
logD7.4 : 4.508
ABSORPTION
Caco-2 Permeability : -4.63
MDCK Permeability : 0.0000634598
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.003
F20% : 0.012
F30% : 0.817
DISTRIBUTION
PPB : 0.959388
VD : 1.683
BBB Penetration : 0.73
Fu : 0.0341497
METABOLISM
CYP 1A2 inhibitor : 0.229
CYP 1A2 substrate : 0.738
CYP 2C19 inhibitor : 0.196
CYP 2C19 substrate : 0.955
CYP 2C9 inhibitor : 0.252
CYP 2C9 substrate : 0.303
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.351
CYP 3A4 inhibitor : 0.163
CYP 3A4 substrate : 0.597
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MEDICINAL CHEMISTRY
QED : 0.606
SAscore : 5.834
Fsp : 1
MCE-18 : 64
NPscore : 2.753
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 : 0.051
H-HT : 0.224
DILI : 0.047
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.617
FDAMDD : 0.823
Skin Sensitization : 0.165
Carcinogencity : 0.041
Eye Corrosion : 0.017
Eye Irritation : 0.041
Respiratory Toxicity : 0.937
Bioconcentration Factor : 3.26
IGC50 : 4.376
LC50FM : 4.635
LC50DM : 5.828
NR-AR : 0
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.004
NR-ER : 0.478
NR-ER-LBD : 0.864
NR-PPAR-gamma : 0.001
SR-ARE : 0.019
SR-ATAD5 : 0.002
SR-HSE : 0.109
SR-MMP : 0.767
SR-p53 : 0.002
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 : 20.258
t1/2 : 0.073
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