OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Javanicins U


Physiochemical Properties
Molecular Weight 436.501 nRot 2
Heavy Atom Molecular Weight 404.245 nRig 23
Exact Molecular Weight 436.21 nRing 4
Solubility: LogS -3.48 nHRing 1
Solubility: LogP 1.192 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 66.1634
nHD 2 BPOL 39.9146
Medicinal Chemistry Properties
QED 0.623
Synth 5.225
Natural Product Likeliness 3.569
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.08
HIA 0.362
CACO-2 -4.87
Distribution
MDCK 0.0000635
BBB 0.977
PPB 0.566643
VDSS 0.507
Metabolism
FU 0.392258
CYP1A2-inh 0.005
CYP1A2-sub 0.171
CYP2c19-inh 0.009
CYP2c19-sub 0.794
CYP2c9-inh 0.011
CYP2c9-sub 0.095
CYP2d6-inh 0.004
CYP2d6-sub 0.125
CYP3a4-inh 0.314
CYP3a4-sub 0.53
Excretion
CL 4.578
T12 0.14
Toxicity
hERG 0.018
Ames 0.011
ROA 0.274
SkinSen 0.06
Carcinogencity 0.035
EI 0.007
Respiratory 0.267
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.719226
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