Canonical Smiles : Cc=C(C)C(=O)Oc1Cc(Cc2C1(Ccc3(C2=Ccc4C3(Ccc5C4(Ccc(=O)C5(C)Co)C)C)C)C(=O)O)(C)C
Inchi Key : Nzqarwykobsgny-Sbvvxqnqsa-N
IUPAC : (4R,4As,6Ar,6As,6Br,9S,12Ar,14Br)-9-(Hydroxymethyl)-2,2,6A,6B,9,12A-Hexamethyl-4-[(E)-2-Methylbut-2-Enoyl]Oxy-10-Oxo-3,4,5,6,6A,7,8,8A,11,12,13,14B-Dodecahydro-1H-Picene-4A-Carboxylic Acid
Pubchem ID : 6441270
Smiles : CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(CO)C5CCC4(C)C3(C)CCC12C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 568.38
Volume : 610.693
Density : 0.931
nHA : 6
nHD : 2
nRot : 5
nRing : 5
Max Ring : 22
nHet: 6
fChar : 0
nRig : 30
Flexibility : 0.167
Stereo Centers : 9
TPSA : 100.9
logS : -4.922
logP: 4.798
logD7.4 : 4.719
ABSORPTION
Caco-2 Permeability : -5.212
MDCK Permeability : 0.0000146922
Pgp-inhibitor : 0.009
Pgp-substrate : 0
HIA : 0.034
F20% : 0.009
F30% : 0.125
DISTRIBUTION
PPB : 0.944004
VD : 0.653
BBB Penetration : 0.911
Fu : 0.034038
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.438
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.168
CYP 2C9 substrate : 0.619
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.361
CYP 3A4 substrate : 0.421
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MEDICINAL CHEMISTRY
QED : 0.217
SAscore : 5.197
Fsp : 0.8
MCE-18 : 109.333
NPscore : 3.468
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.219
DILI : 0.023
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.263
FDAMDD : 0.466
Skin Sensitization : 0.014
Carcinogencity : 0.269
Eye Corrosion : 0.003
Eye Irritation : 0.219
Respiratory Toxicity : 0.953
Bioconcentration Factor : 0.395
IGC50 : 4.501
LC50FM : 5.299
LC50DM : 5.36
NR-AR : 0.338
NR-AR-LBD: 0.368
NR-AhR : 0.003
NR-Aromatase : 0.824
NR-ER : 0.128
NR-ER-LBD : 0.656
NR-PPAR-gamma : 0.967
SR-ARE : 0.805
SR-ATAD5 : 0.039
SR-HSE : 0.543
SR-MMP : 0.952
SR-p53 : 0.741
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.209
t1/2 : 0.105
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