Canonical Smiles : CC1CCC(C2=C1C(=CC(=C2)C)O)C(C)C
Inchi Key : FDMKIGKOMRSCAW-NWDGAFQWSA-N
IUPAC : (5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol
Pubchem ID : 442519
Smiles : Cc1cc(O)c2c(c1)C(C(C)C)CCC2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 251.764
Density : 0.867
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 2
TPSA : 20.23
logS : -5.081
logP: 4.805
logD7.4 : 4.332
ABSORPTION
Caco-2 Permeability : -4.573
MDCK Permeability : 0.0000174465
Pgp-inhibitor : 0.051
Pgp-substrate : 0.005
HIA : 0.006
F20% : 0.965
F30% : 0.993
DISTRIBUTION
PPB : 0.978813
VD : 3.841
BBB Penetration : 0.714
Fu : 0.0241184
METABOLISM
CYP 1A2 inhibitor : 0.556
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.719
CYP 2C19 substrate : 0.923
CYP 2C9 inhibitor : 0.528
CYP 2C9 substrate : 0.948
CYP 2D6 inhibitor : 0.202
CYP 2D6 substrate : 0.856
CYP 3A4 inhibitor : 0.386
CYP 3A4 substrate : 0.729
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MEDICINAL CHEMISTRY
QED : 0.743
SAscore : 3.326
Fsp : 0.6
MCE-18 : 43.333
NPscore : 1.775
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 : 0.035
H-HT : 0.12
DILI : 0.146
AMES Toxicity : 0.091
Rat Oral Acute Toxicity : 0.332
FDAMDD : 0.652
Skin Sensitization : 0.39
Carcinogencity : 0.054
Eye Corrosion : 0.012
Eye Irritation : 0.708
Respiratory Toxicity : 0.903
Bioconcentration Factor : 2.141
IGC50 : 4.752
LC50FM : 5.197
LC50DM : 5.74
NR-AR : 0.014
NR-AR-LBD: 0.002
NR-AhR : 0.013
NR-Aromatase : 0.023
NR-ER : 0.167
NR-ER-LBD : 0.578
NR-PPAR-gamma : 0.012
SR-ARE : 0.037
SR-ATAD5 : 0.004
SR-HSE : 0.159
SR-MMP : 0.929
SR-p53 : 0.025
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 : 7.854
t1/2 : 0.192
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