Canonical Smiles : Cc(=Cc(=O)Oc1Cc(Cc2C1(Ccc3(C2=Ccc4C3(Ccc5C4(Ccc(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C
Inchi Key : Vypapfhuhdwcbi-Qqapfupgsa-N
IUPAC : (4R,4As,6Ar,6As,6Br,8Ar,12Ar,14Bs)-2,2,6A,6B,9,9,12A-Heptamethyl-4-(3-Methylbut-2-Enoyloxy)-10-Oxo-3,4,5,6,6A,7,8,8A,11,12,13,14B-Dodecahydro-1H-Picene-4A-Carboxylic Acid
Pubchem ID : 15560077
Smiles : CC(C)=CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC12C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 552.38
Volume : 601.902
Density : 0.918
nHA : 5
nHD : 1
nRot : 4
nRing : 5
Max Ring : 22
nHet: 5
fChar : 0
nRig : 30
Flexibility : 0.133
Stereo Centers : 8
TPSA : 80.67
logS : -5.314
logP: 6.379
logD7.4 : 5.428
ABSORPTION
Caco-2 Permeability : -5.215
MDCK Permeability : 0.0000148236
Pgp-inhibitor : 0.005
Pgp-substrate : 0
HIA : 0.096
F20% : 0.059
F30% : 0.771
DISTRIBUTION
PPB : 0.95946
VD : 0.795
BBB Penetration : 0.997
Fu : 0.036311
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.582
CYP 2C19 inhibitor : 0.105
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.255
CYP 2C9 substrate : 0.955
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.469
CYP 3A4 inhibitor : 0.27
CYP 3A4 substrate : 0.399
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MEDICINAL CHEMISTRY
QED : 0.218
SAscore : 4.992
Fsp : 0.8
MCE-18 : 109.333
NPscore : 3.218
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.153
DILI : 0.016
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.226
FDAMDD : 0.806
Skin Sensitization : 0.021
Carcinogencity : 0.178
Eye Corrosion : 0.004
Eye Irritation : 0.576
Respiratory Toxicity : 0.977
Bioconcentration Factor : 1.289
IGC50 : 4.921
LC50FM : 5.94
LC50DM : 5.773
NR-AR : 0.201
NR-AR-LBD: 0.381
NR-AhR : 0.002
NR-Aromatase : 0.761
NR-ER : 0.366
NR-ER-LBD : 0.843
NR-PPAR-gamma : 0.98
SR-ARE : 0.74
SR-ATAD5 : 0.017
SR-HSE : 0.67
SR-MMP : 0.962
SR-p53 : 0.812
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.439
t1/2 : 0.042
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