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

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Chemoinformaics analysis of Balsaminone B


Physiochemical Properties
Molecular Weight 506.463 nRot 4
Heavy Atom Molecular Weight 484.287 nRig 33
Exact Molecular Weight 506.121 nRing 6
Solubility: LogS -4.574 nHRing 2
Solubility: LogP 2.796 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 10 No. of Arom Bond 21
nHA 10 APOL 67.7794
nHD 4 BPOL 30.7506
Medicinal Chemistry Properties
QED 0.282
Synth 4.013
Natural Product Likeliness 1.544
NR-PPAR-gamma 0.772
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.902
Pgp-sub 0.243
HIA 0.737
CACO-2 -5.566
Distribution
MDCK 0.0000234
BBB 0.088
PPB 0.813362
VDSS 0.663
Metabolism
FU 0.114503
CYP1A2-inh 0.06
CYP1A2-sub 0.121
CYP2c19-inh 0.022
CYP2c19-sub 0.146
CYP2c9-inh 0.112
CYP2c9-sub 0.231
CYP2d6-inh 0.009
CYP2d6-sub 0.18
CYP3a4-inh 0.099
CYP3a4-sub 0.109
Excretion
CL 2.682
T12 0.065
Toxicity
hERG 0.007
Ames 0.863
ROA 0.056
SkinSen 0.076
Carcinogencity 0.95
EI 0.012
Respiratory 0.013
NR-Aromatase 0.827
Antiviral Prediction
Antiviral Yes
Prediction 0.743152
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