Canonical Smiles : CC12CCC3(C(=O)OC(CC3(C1CC4C(C2(C(=O)OC)O)O4)C)C5=COC=C5)O
Inchi Key : GAUVMKRNSSAUOT-SFTOAJPDSA-N
IUPAC : methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7,11-dihydroxy-2,10-dimethyl-6-oxo-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate
Pubchem ID : 122206355
Smiles : COC(=O)C1(O)C2OC2CC2C3(C)CC(c4ccoc4)OC(=O)C3(O)CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.16
Volume : 388.766
Density : 1.045
nHA : 8
nHD : 2
nRot : 3
nRing : 5
Max Ring : 15
nHet: 8
fChar : 0
nRig : 25
Flexibility : 0.12
Stereo Centers : 8
TPSA : 118.73
logS : -3.973
logP: 1.834
logD7.4 : 2.631
ABSORPTION
Caco-2 Permeability : -5.293
MDCK Permeability : 0.0000230734
Pgp-inhibitor : 0.981
Pgp-substrate : 0.005
HIA : 0.177
F20% : 0.571
F30% : 0.579
DISTRIBUTION
PPB : 0.891764
VD : 2.573
BBB Penetration : 0.632
Fu : 0.0994586
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.876
CYP 2C19 inhibitor : 0.182
CYP 2C19 substrate : 0.773
CYP 2C9 inhibitor : 0.105
CYP 2C9 substrate : 0.038
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.169
CYP 3A4 inhibitor : 0.694
CYP 3A4 substrate : 0.783
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MEDICINAL CHEMISTRY
QED : 0.56
SAscore : 5.22
Fsp : 0.714
MCE-18 : 124.667
NPscore : 2.877
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.401
DILI : 0.126
AMES Toxicity : 0.077
Rat Oral Acute Toxicity : 0.984
FDAMDD : 0.815
Skin Sensitization : 0.115
Carcinogencity : 0.921
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.909
Bioconcentration Factor : 0.857
IGC50 : 3.026
LC50FM : 3.685
LC50DM : 5.7
NR-AR : 0.856
NR-AR-LBD: 0.888
NR-AhR : 0.04
NR-Aromatase : 0.88
NR-ER : 0.702
NR-ER-LBD : 0.078
NR-PPAR-gamma : 0.809
SR-ARE : 0.344
SR-ATAD5 : 0.899
SR-HSE : 0.065
SR-MMP : 0.837
SR-p53 : 0.954
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.182
t1/2 : 0.064
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