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

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Chemoinformaics analysis of balanophonin


Physiochemical Properties
Molecular Weight 356.374 nRot 6
Heavy Atom Molecular Weight 336.214 nRig 18
Exact Molecular Weight 356.126 nRing 3
Solubility: LogS -4.099 nHRing 1
Solubility: LogP 1.914 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 51.5479
nHD 2 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.612
Synth 3.48
Natural Product Likeliness 1.925
NR-PPAR-gamma 0.765
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.134
Pgp-sub 0.121
HIA 0.015
CACO-2 -4.744
Distribution
MDCK 0.00000948
BBB 0.629
PPB 0.879331
VDSS 0.823
Metabolism
FU 0.103522
CYP1A2-inh 0.228
CYP1A2-sub 0.782
CYP2c19-inh 0.058
CYP2c19-sub 0.64
CYP2c9-inh 0.164
CYP2c9-sub 0.857
CYP2d6-inh 0.047
CYP2d6-sub 0.788
CYP3a4-inh 0.577
CYP3a4-sub 0.78
Excretion
CL 7.105
T12 0.494
Toxicity
hERG 0.129
Ames 0.167
ROA 0.162
SkinSen 0.892
Carcinogencity 0.415
EI 0.131
Respiratory 0.761
NR-Aromatase 0.634
Antiviral Prediction
Antiviral Yes
Prediction 0.788122
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