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

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Chemoinformaics analysis of Javanicins H


Physiochemical Properties
Molecular Weight 394.464 nRot 2
Heavy Atom Molecular Weight 364.224 nRig 22
Exact Molecular Weight 394.199 nRing 4
Solubility: LogS -2.761 nHRing 1
Solubility: LogP 0.966 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 60.6878
nHD 2 BPOL 37.0402
Medicinal Chemistry Properties
QED 0.679
Synth 5.219
Natural Product Likeliness 3.188
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.177
HIA 0.264
CACO-2 -4.699
Distribution
MDCK 0.0000387
BBB 0.983
PPB 0.4635
VDSS 1.09
Metabolism
FU 0.478525
CYP1A2-inh 0.003
CYP1A2-sub 0.402
CYP2c19-inh 0.007
CYP2c19-sub 0.818
CYP2c9-inh 0.007
CYP2c9-sub 0.078
CYP2d6-inh 0.002
CYP2d6-sub 0.212
CYP3a4-inh 0.15
CYP3a4-sub 0.389
Excretion
CL 6.541
T12 0.128
Toxicity
hERG 0.021
Ames 0.007
ROA 0.226
SkinSen 0.057
Carcinogencity 0.027
EI 0.007
Respiratory 0.533
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.501953
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