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Details of : 2-Hydroxyisojatrogrossidion
Canonical Smiles : C1(=O)C2=C([C@H]3[C@](CC[C@H]4[C@@H](C[C@H]1C)C4(C)C)(O3)C)C(=O)[C@@](C2)(O)C
Inchi Key : OYIJAFDBTSSJDP-RGXURXAPNA-N
IUPAC :
Pubchem ID :
Smiles : CC1=CC2[C@H](CC[C@]3(C)OC3C3C(=O)[C@](C)(O)CC3C1=O)C2(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.2
Volume : 347.502
Density : 0.956
nHA : 4
nHD : 1
nRot : 0
nRing : 4
Max Ring : 16
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 7
TPSA : 66.9
logS : -4.159
logP: 2.981
logD7.4 : 3.179
ABSORPTION
Caco-2 Permeability : -4.719
MDCK Permeability : 0.0000235462
Pgp-inhibitor : 0.976
Pgp-substrate : 0
HIA : 0.006
F20% : 0.005
F30% : 0.084
DISTRIBUTION
PPB : 0.824049
VD : 1.938
BBB Penetration : 0.701
Fu : 0.183845
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.623
CYP 2C19 inhibitor : 0.127
CYP 2C19 substrate : 0.858
CYP 2C9 inhibitor : 0.072
CYP 2C9 substrate : 0.075
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.153
CYP 3A4 inhibitor : 0.667
CYP 3A4 substrate : 0.607
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MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 5.422
Fsp : 0.8
MCE-18 : 75.722
NPscore : 2.694
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.28
DILI : 0.354
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.704
FDAMDD : 0.893
Skin Sensitization : 0.283
Carcinogencity : 0.598
Eye Corrosion : 0.109
Eye Irritation : 0.059
Respiratory Toxicity : 0.875
Bioconcentration Factor : 0.564
IGC50 : 2.861
LC50FM : 4.393
LC50DM : 4.532
NR-AR : 0.007
NR-AR-LBD: 0.047
NR-AhR : 0.046
NR-Aromatase : 0.208
NR-ER : 0.077
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.035
SR-ARE : 0.092
SR-ATAD5 : 0.085
SR-HSE : 0.091
SR-MMP : 0.905
SR-p53 : 0.84
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.772
t1/2 : 0.163
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