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

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Chemoinformaics analysis of Macrocarpal B


Physiochemical Properties
Molecular Weight 472.622 nRot 6
Heavy Atom Molecular Weight 432.302 nRig 21
Exact Molecular Weight 472.283 nRing 4
Solubility: LogS -3.58 nHRing 0
Solubility: LogP 7.385 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 78.2437
nHD 4 BPOL 41.8643
Medicinal Chemistry Properties
QED 0.412
Synth 5.006
Natural Product Likeliness 1.86
NR-PPAR-gamma 0.92
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.019
HIA 0.021
CACO-2 -4.816
Distribution
MDCK 0.00000955
BBB 0.133
PPB 1.002
VDSS 1.838
Metabolism
FU 0.0289736
CYP1A2-inh 0.142
CYP1A2-sub 0.225
CYP2c19-inh 0.108
CYP2c19-sub 0.444
CYP2c9-inh 0.67
CYP2c9-sub 0.936
CYP2d6-inh 0.093
CYP2d6-sub 0.152
CYP3a4-inh 0.172
CYP3a4-sub 0.19
Excretion
CL 1.843
T12 0.208
Toxicity
hERG 0.005
Ames 0.046
ROA 0.216
SkinSen 0.781
Carcinogencity 0.076
EI 0.837
Respiratory 0.949
NR-Aromatase 0.74
Antiviral Prediction
Antiviral Yes
Prediction 0.845714
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