Canonical Smiles : Cccccc1=Cc(=C2C3C(Ccc(C3Oc2=C1)(C)O)C(=C)C)O
Inchi Key : Rbeavamwzajwoi-Mtoheiaksa-N
IUPAC : (5As,6S,9R,9Ar)-6-Methyl-3-Pentyl-9-Prop-1-En-2-Yl-7,8,9,9A-Tetrahydro-5Ah-Dibenzofuran-1,6-Dio
Pubchem ID : 162113
Smiles : C=C(C)C1CCC(C)(O)C2Oc3cc(CCCCC)cc(O)c3C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.22
Volume : 361.928
Density : 0.912
nHA : 3
nHD : 2
nRot : 5
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0.312
Stereo Centers : 4
TPSA : 49.69
logS : -3.891
logP: 5.688
logD7.4 : 4.363
ABSORPTION
Caco-2 Permeability : -4.636
MDCK Permeability : 0.0000188893
Pgp-inhibitor : 0.822
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.292
F30% : 0.011
DISTRIBUTION
PPB : 0.960053
VD : 4.293
BBB Penetration : 0.38
Fu : 0.0244782
METABOLISM
CYP 1A2 inhibitor : 0.189
CYP 1A2 substrate : 0.886
CYP 2C19 inhibitor : 0.506
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.289
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.817
CYP 2D6 substrate : 0.824
CYP 3A4 inhibitor : 0.514
CYP 3A4 substrate : 0.583
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MEDICINAL CHEMISTRY
QED : 0.607
SAscore : 4.009
Fsp : 0.619
MCE-18 : 67.059
NPscore : 2.446
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 : 0.047
H-HT : 0.215
DILI : 0.041
AMES Toxicity : 0.078
Rat Oral Acute Toxicity : 0.804
FDAMDD : 0.873
Skin Sensitization : 0.349
Carcinogencity : 0.038
Eye Corrosion : 0.003
Eye Irritation : 0.113
Respiratory Toxicity : 0.629
Bioconcentration Factor : 2.469
IGC50 : 5.043
LC50FM : 6.059
LC50DM : 6.575
NR-AR : 0.019
NR-AR-LBD: 0.006
NR-AhR : 0.445
NR-Aromatase : 0.937
NR-ER : 0.099
NR-ER-LBD : 0.053
NR-PPAR-gamma : 0.465
SR-ARE : 0.26
SR-ATAD5 : 0.027
SR-HSE : 0.776
SR-MMP : 0.955
SR-p53 : 0.72
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.113
t1/2 : 0.092
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