Canonical Smiles : CCCCCC1=CC2=C3C4CC(CCC4C(O2)(C)C)(OC3=C1)C
Inchi Key : IXJXRDCCQRZSDV-GCKMJXCFSA-N
IUPAC : (1R,4R,13S)-1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
Pubchem ID : 186149
Smiles : CCCCCC1=CC2=C3C4CC(CCC4C(O2)(C)C)(OC3=C1)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.22
Volume : 347.217
Density : 0.905
nHA : 2
nHD : 0
nRot : 4
nRing : 4
Max Ring : 12
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 3
TPSA : 18.46
logS : -3.585
logP: 7.315
logD7.4 : 5.217
ABSORPTION
Caco-2 Permeability : -4.835
MDCK Permeability : 0.0000123974
Pgp-inhibitor : 0.99
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.215
F30% : 0.831
DISTRIBUTION
PPB : 0.995867
VD : 4.487
BBB Penetration : 0.42
Fu : 0.0185982
METABOLISM
CYP 1A2 inhibitor : 0.12
CYP 1A2 substrate : 0.888
CYP 2C19 inhibitor : 0.423
CYP 2C19 substrate : 0.946
CYP 2C9 inhibitor : 0.198
CYP 2C9 substrate : 0.862
CYP 2D6 inhibitor : 0.324
CYP 2D6 substrate : 0.252
CYP 3A4 inhibitor : 0.431
CYP 3A4 substrate : 0.723
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MEDICINAL CHEMISTRY
QED : 0.671
SAscore : 4.541
Fsp : 0.714
MCE-18 : 81.333
NPscore : 1.941
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 : 0.046
H-HT : 0.838
DILI : 0.329
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.151
FDAMDD : 0.803
Skin Sensitization : 0.072
Carcinogencity : 0.172
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.699
Bioconcentration Factor : 3.266
IGC50 : 4.933
LC50FM : 5.35
LC50DM : 5.637
NR-AR : 0.02
NR-AR-LBD: 0.005
NR-AhR : 0.047
NR-Aromatase : 0.792
NR-ER : 0.312
NR-ER-LBD : 0.277
NR-PPAR-gamma : 0.032
SR-ARE : 0.205
SR-ATAD5 : 0.006
SR-HSE : 0.028
SR-MMP : 0.712
SR-p53 : 0.088
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.75
t1/2 : 0.068
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