Canonical Smiles : CC1=CCCC(=CC(CC(C=CC(CC1)C(C)C)(C)O)O)C
Inchi Key : RIVKDDXPCFBMOV-KEBCYCLUSA-N
IUPAC : (4Z,8Z,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
Pubchem ID : 5367548
Smiles : CC1=CC(O)CC(C)(O)C=CC(C(C)C)CCC(C)=CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.26
Volume : 355.591
Density : 0.861
nHA : 2
nHD : 2
nRot : 1
nRing : 1
Max Ring : 14
nHet: 2
fChar : 0
nRig : 14
Flexibility : 0.071
Stereo Centers : 3
TPSA : 40.46
logS : -3.367
logP: 5.27
logD7.4 : 4.091
ABSORPTION
Caco-2 Permeability : -4.336
MDCK Permeability : 0.0000194398
Pgp-inhibitor : 0.013
Pgp-substrate : 0.012
HIA : 0.01
F20% : 0.701
F30% : 0.917
DISTRIBUTION
PPB : 0.974349
VD : 1.432
BBB Penetration : 0.377
Fu : 0.0307615
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.338
CYP 2C19 inhibitor : 0.321
CYP 2C19 substrate : 0.878
CYP 2C9 inhibitor : 0.504
CYP 2C9 substrate : 0.827
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.056
CYP 3A4 inhibitor : 0.876
CYP 3A4 substrate : 0.542
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MEDICINAL CHEMISTRY
QED : 0.684
SAscore : 4.605
Fsp : 0.7
MCE-18 : 27.176
NPscore : 3.328
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 : 0.012
H-HT : 0.122
DILI : 0.04
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.032
Skin Sensitization : 0.032
Carcinogencity : 0.528
Eye Corrosion : 0.003
Eye Irritation : 0.085
Respiratory Toxicity : 0.005
Bioconcentration Factor : 1.936
IGC50 : 2.821
LC50FM : 3.978
LC50DM : 5.386
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.021
NR-ER : 0.069
NR-ER-LBD : 0.191
NR-PPAR-gamma : 0.006
SR-ARE : 0.069
SR-ATAD5 : 0.002
SR-HSE : 0.193
SR-MMP : 0.902
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 : 7.845
t1/2 : 0.143
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