Canonical Smiles : Cc1C2C3Ccc4C5(Ccc(=O)C(C5Ccc4(C3(Ccc2(Ccc1=C)C)C)C)(C)C)C
Inchi Key : Zyocvaprxvcqqr-Uhfffaoysa-N
IUPAC : 4,4,6A,6B,8A,12,14B-Heptamethyl-11-Methylidene-2,4A,5,6,6A,7,8,9,10,12,12A,13,14,14A-Tetradecahydro-1H-Picen-3-One
Pubchem ID : 14485465
Smiles : C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.37
Volume : 488.171
Density : 0.869
nHA : 1
nHD : 0
nRot : 0
nRing : 5
Max Ring : 22
nHet: 1
fChar : 0
nRig : 28
Flexibility : 0
Stereo Centers : 9
TPSA : 17.07
logS : -6.669
logP: 7.097
logD7.4 : 5.606
ABSORPTION
Caco-2 Permeability : -5.11
MDCK Permeability : 0.00000807418
Pgp-inhibitor : 0.277
Pgp-substrate : 0
HIA : 0.019
F20% : 0.731
F30% : 0.951
DISTRIBUTION
PPB : 0.983203
VD : 1.344
BBB Penetration : 0.647
Fu : 0.0243127
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.655
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.978
CYP 2C9 inhibitor : 0.103
CYP 2C9 substrate : 0.593
CYP 2D6 inhibitor : 0.121
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.281
CYP 3A4 substrate : 0.746
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MEDICINAL CHEMISTRY
QED : 0.358
SAscore : 4.822
Fsp : 0.9
MCE-18 : 99.965
NPscore : 3.216
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 : 0.008
H-HT : 0.228
DILI : 0.044
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.477
FDAMDD : 0.756
Skin Sensitization : 0.03
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.298
Respiratory Toxicity : 0.961
Bioconcentration Factor : 3.184
IGC50 : 5.358
LC50FM : 6.828
LC50DM : 6.497
NR-AR : 0.005
NR-AR-LBD: 0.042
NR-AhR : 0
NR-Aromatase : 0.544
NR-ER : 0.305
NR-ER-LBD : 0.835
NR-PPAR-gamma : 0.025
SR-ARE : 0.079
SR-ATAD5 : 0.003
SR-HSE : 0.076
SR-MMP : 0.59
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.21
t1/2 : 0.029
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