Canonical Smiles : CC1CCCC(CCC(CC1)C(C)C)C
Inchi Key : IBMAYSYTZAVZPY-YIONKMFJSA-N
IUPAC : (1S,7R)-1,7-dimethyl-4-propan-2-ylcyclodecane
Pubchem ID : 9548707
Smiles : CC1CCCC(CCC(CC1)C(C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 210.23
Volume : 259.44
Density : 0.81
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 10
nHet: 0
fChar : 0
nRig : 10
Flexibility : 0.1
Stereo Centers : 2
TPSA : 0
logS : -6.721
logP: 6.58
logD7.4 : 5.593
ABSORPTION
Caco-2 Permeability : -4.492
MDCK Permeability : 0.0000110325
Pgp-inhibitor : 0.007
Pgp-substrate : 0.004
HIA : 0.003
F20% : 0.24
F30% : 0.892
DISTRIBUTION
PPB : 0.977845
VD : 2.551
BBB Penetration : 0.379
Fu : 0.0202394
METABOLISM
CYP 1A2 inhibitor : 0.224
CYP 1A2 substrate : 0.404
CYP 2C19 inhibitor : 0.316
CYP 2C19 substrate : 0.865
CYP 2C9 inhibitor : 0.438
CYP 2C9 substrate : 0.897
CYP 2D6 inhibitor : 0.066
CYP 2D6 substrate : 0.083
CYP 3A4 inhibitor : 0.116
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.552
SAscore : 3.129
Fsp : 1
MCE-18 : 18.667
NPscore : 0.303
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.06
DILI : 0.4
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.016
Skin Sensitization : 0.823
Carcinogencity : 0.041
Eye Corrosion : 0.987
Eye Irritation : 0.972
Respiratory Toxicity : 0.086
Bioconcentration Factor : 3.158
IGC50 : 4.839
LC50FM : 5.126
LC50DM : 5.342
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.004
NR-ER : 0.291
NR-ER-LBD : 0.376
NR-PPAR-gamma : 0.003
SR-ARE : 0.017
SR-ATAD5 : 0.001
SR-HSE : 0.419
SR-MMP : 0.027
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 : 7.41
t1/2 : 0.053
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