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Details of : Javanicins U
Canonical Smiles : CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)(C)O)OC(=O)C)O)C)C)OC
Inchi Key : ABTIPEBPCWBGPQ-IAGNTRGHSA-N
IUPAC : 101613414
Pubchem ID : 101613414
Smiles : COC1=CC(C)C2CC3OC(=O)CC4C(C)(O)C(OC(C)=O)C(O)C(C2(C)C1=O)C34C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 436.21
Volume : 431.914
Density : 1.01
nHA : 8
nHD : 2
nRot : 3
nRing : 4
Max Ring : 16
nHet: 8
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 10
TPSA : 119.36
logS : -3.48
logP: 1.192
logD7.4 : 1.046
ABSORPTION
Caco-2 Permeability : -4.87
MDCK Permeability : 0.0000635498
Pgp-inhibitor : 0.999
Pgp-substrate : 0.08
HIA : 0.362
F20% : 0.176
F30% : 0.993
DISTRIBUTION
PPB : 0.566643
VD : 0.507
BBB Penetration : 0.977
Fu : 0.392258
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.171
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.794
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.095
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.125
CYP 3A4 inhibitor : 0.314
CYP 3A4 substrate : 0.53
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MEDICINAL CHEMISTRY
QED : 0.623
SAscore : 5.225
Fsp : 0.783
MCE-18 : 82.732
NPscore : 3.569
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.851
DILI : 0.293
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.274
FDAMDD : 0.9
Skin Sensitization : 0.06
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.267
Bioconcentration Factor : 0.815
IGC50 : 3.904
LC50FM : 5.126
LC50DM : 5.839
NR-AR : 0.008
NR-AR-LBD: 0.028
NR-AhR : 0.012
NR-Aromatase : 0.005
NR-ER : 0.083
NR-ER-LBD : 0.716
NR-PPAR-gamma : 0.022
SR-ARE : 0.034
SR-ATAD5 : 0.082
SR-HSE : 0.015
SR-MMP : 0.703
SR-p53 : 0.425
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.578
t1/2 : 0.14
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