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

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Chemoinformaics analysis of LEHMBACHOL A


Physiochemical Properties
Molecular Weight 546.572 nRot 7
Heavy Atom Molecular Weight 516.332 nRig 28
Exact Molecular Weight 546.189 nRing 5
Solubility: LogS -4.031 nHRing 0
Solubility: LogP 3.422 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 70 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 9 No. of Arom Bond 24
nHA 9 APOL 78.9918
nHD 6 BPOL 35.3042
Medicinal Chemistry Properties
QED 0.181
Synth 4.207
Natural Product Likeliness 1.025
NR-PPAR-gamma 0.799
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.284
Pgp-sub 0.497
HIA 0.506
CACO-2 -5.958
Distribution
MDCK 0.00000599
BBB 0.002
PPB 0.933655
VDSS 0.638
Metabolism
FU 0.0432929
CYP1A2-inh 0.084
CYP1A2-sub 0.945
CYP2c19-inh 0.207
CYP2c19-sub 0.057
CYP2c9-inh 0.742
CYP2c9-sub 0.96
CYP2d6-inh 0.181
CYP2d6-sub 0.863
CYP3a4-inh 0.623
CYP3a4-sub 0.572
Excretion
CL 10.286
T12 0.767
Toxicity
hERG 0.115
Ames 0.094
ROA 0.369
SkinSen 0.943
Carcinogencity 0.019
EI 0.874
Respiratory 0.203
NR-Aromatase 0.901
Antiviral Prediction
Antiviral Yes
Prediction 0.813785
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