Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)O)C
Inchi Key : FMIMFCRXYXVFTA-FUAOEXFOSA-N
IUPAC : (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Pubchem ID : 12313704
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.34
Volume : 503.115
Density : 0.903
nHA : 3
nHD : 1
nRot : 1
nRing : 5
Max Ring : 22
nHet: 3
fChar : 0
nRig : 28
Flexibility : 0.036
Stereo Centers : 7
TPSA : 54.37
logS : -5.179
logP: 6.402
logD7.4 : 5.439
ABSORPTION
Caco-2 Permeability : -5.292
MDCK Permeability : 0.0000111121
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.07
F20% : 0.009
F30% : 0.825
DISTRIBUTION
PPB : 0.978659
VD : 0.88
BBB Penetration : 0.437
Fu : 0.0389869
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.641
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.147
CYP 2C9 substrate : 0.917
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.586
CYP 3A4 inhibitor : 0.159
CYP 3A4 substrate : 0.251
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MEDICINAL CHEMISTRY
QED : 0.419
SAscore : 4.554
Fsp : 0.867
MCE-18 : 104.464
NPscore : 3.305
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 : 0.001
H-HT : 0.226
DILI : 0.019
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.148
FDAMDD : 0.508
Skin Sensitization : 0.009
Carcinogencity : 0.194
Eye Corrosion : 0.003
Eye Irritation : 0.42
Respiratory Toxicity : 0.975
Bioconcentration Factor : 1.425
IGC50 : 4.632
LC50FM : 5.176
LC50DM : 5.413
NR-AR : 0.067
NR-AR-LBD: 0.099
NR-AhR : 0.001
NR-Aromatase : 0.751
NR-ER : 0.27
NR-ER-LBD : 0.695
NR-PPAR-gamma : 0.966
SR-ARE : 0.409
SR-ATAD5 : 0.007
SR-HSE : 0.33
SR-MMP : 0.906
SR-p53 : 0.053
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 : 2.017
t1/2 : 0.048
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