Canonical Smiles : CC1CCC(C2=CCC3C(C12C)C3(C)C)O
Inchi Key : CSUIUQRZISBPSM-BFFWXLLSSA-N
IUPAC : (1aR,7bS)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-ol
Pubchem ID : 5320089
Smiles : CC1CCC(O)C2=CCC3C(C3(C)C)C21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 248.481
Density : 0.886
nHA : 1
nHD : 1
nRot : 0
nRing : 3
Max Ring : 11
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 5
TPSA : 20.23
logS : -3.86
logP: 3.43
logD7.4 : 3.662
ABSORPTION
Caco-2 Permeability : -4.518
MDCK Permeability : 0.0000232489
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.03
F30% : 0.006
DISTRIBUTION
PPB : 0.786788
VD : 1.059
BBB Penetration : 0.942
Fu : 0.171192
METABOLISM
CYP 1A2 inhibitor : 0.087
CYP 1A2 substrate : 0.504
CYP 2C19 inhibitor : 0.082
CYP 2C19 substrate : 0.91
CYP 2C9 inhibitor : 0.15
CYP 2C9 substrate : 0.739
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.669
CYP 3A4 inhibitor : 0.091
CYP 3A4 substrate : 0.371
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 4.607
Fsp : 0.867
MCE-18 : 52.857
NPscore : 3.612
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.17
DILI : 0.031
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.371
FDAMDD : 0.491
Skin Sensitization : 0.028
Carcinogencity : 0.11
Eye Corrosion : 0.004
Eye Irritation : 0.062
Respiratory Toxicity : 0.93
Bioconcentration Factor : 2.893
IGC50 : 4.22
LC50FM : 5.008
LC50DM : 5.848
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.027
NR-ER : 0.169
NR-ER-LBD : 0.755
NR-PPAR-gamma : 0.005
SR-ARE : 0.033
SR-ATAD5 : 0.005
SR-HSE : 0.08
SR-MMP : 0.826
SR-p53 : 0.006
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 : 14.335
t1/2 : 0.068
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