Canonical Smiles : Cc1=Cc(=C(C2=C1Oc(Cc2)(C)Cccc(C)Cccc(C)Cccc(C)C)C)O
Inchi Key : Wgvkwnupngfdfj-Uhfffaoysa-N
IUPAC : 2,5,8-Trimethyl-2-(4,8,12-Trimethyltridecyl)-3,4-Dihydrochromen-6-Ol
Pubchem ID : 86052
Smiles : Cc1cc(O)c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.37
Volume : 485.402
Density : 0.858
nHA : 2
nHD : 1
nRot : 12
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 1.091
Stereo Centers : 3
TPSA : 29.46
logS : -6.866
logP: 9.396
logD7.4 : 6.512
ABSORPTION
Caco-2 Permeability : -4.883
MDCK Permeability : 0.00000826467
Pgp-inhibitor : 0.06
Pgp-substrate : 0
HIA : 0.003
F20% : 0.954
F30% : 0.952
DISTRIBUTION
PPB : 1.00477
VD : 5.248
BBB Penetration : 0.751
Fu : 0.0176972
METABOLISM
CYP 1A2 inhibitor : 0.089
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.283
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.148
CYP 2C9 substrate : 0.958
CYP 2D6 inhibitor : 0.117
CYP 2D6 substrate : 0.312
CYP 3A4 inhibitor : 0.286
CYP 3A4 substrate : 0.142
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MEDICINAL CHEMISTRY
QED : 0.37
SAscore : 3.817
Fsp : 0.786
MCE-18 : 53.04
NPscore : 1.61
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.181
DILI : 0.029
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.053
Skin Sensitization : 0.954
Carcinogencity : 0.029
Eye Corrosion : 0.004
Eye Irritation : 0.169
Respiratory Toxicity : 0.471
Bioconcentration Factor : 2.175
IGC50 : 5.449
LC50FM : 5.299
LC50DM : 6.086
NR-AR : 0.024
NR-AR-LBD: 0.003
NR-AhR : 0.044
NR-Aromatase : 0.546
NR-ER : 0.264
NR-ER-LBD : 0.537
NR-PPAR-gamma : 0.028
SR-ARE : 0.404
SR-ATAD5 : 0.001
SR-HSE : 0.098
SR-MMP : 0.919
SR-p53 : 0.036
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.995
t1/2 : 0.034
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