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Details of : Macranthoin F
Canonical Smiles : COC(=O)C1(CC(C(C(C1)O)OC(C=CC1=CC(=C(C=C1)O)O)=O)OC(C=CC1=CC(=C(C=C1)O)O)=O)O
Inchi Key : PKJBSZTYNDRXEQ-KBXRYBNXSA-N
IUPAC :
Pubchem ID :
Smiles : COC(=O)C1(O)CC(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 530.14
Volume : 509.064
Density : 1.041
nHA : 12
nHD : 6
nRot : 10
nRing : 3
Max Ring : 6
nHet: 12
fChar : 0
nRig : 23
Flexibility : 0.435
Stereo Centers : 4
TPSA : 200.28
logS : -2.692
logP: 2.136
logD7.4 : 1.6
ABSORPTION
Caco-2 Permeability : -6.222
MDCK Permeability : 0.000012935
Pgp-inhibitor : 0.002
Pgp-substrate : 0.288
HIA : 0.948
F20% : 0.998
F30% : 0.999
DISTRIBUTION
PPB : 0.979026
VD : 0.408
BBB Penetration : 0.237
Fu : 0.0201224
METABOLISM
CYP 1A2 inhibitor : 0.121
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.141
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.49
CYP 2C9 substrate : 0.768
CYP 2D6 inhibitor : 0.154
CYP 2D6 substrate : 0.284
CYP 3A4 inhibitor : 0.349
CYP 3A4 substrate : 0.131
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MEDICINAL CHEMISTRY
QED : 0.129
SAscore : 4.171
Fsp : 0.269
MCE-18 : 80.727
NPscore : 1.58
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.118
H-HT : 0.203
DILI : 0.051
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.091
FDAMDD : 0.769
Skin Sensitization : 0.933
Carcinogencity : 0.142
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.024
Bioconcentration Factor : 0.546
IGC50 : 4.272
LC50FM : 4.662
LC50DM : 5.427
NR-AR : 0.727
NR-AR-LBD: 0.958
NR-AhR : 0.629
NR-Aromatase : 0.833
NR-ER : 0.581
NR-ER-LBD : 0.892
NR-PPAR-gamma : 0.967
SR-ARE : 0.938
SR-ATAD5 : 0.848
SR-HSE : 0.964
SR-MMP : 0.977
SR-p53 : 0.963
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 13.001
t1/2 : 0.938
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