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

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Chemoinformaics analysis of LEHMBACHOL C


Physiochemical Properties
Molecular Weight 560.599 nRot 8
Heavy Atom Molecular Weight 528.343 nRig 28
Exact Molecular Weight 560.205 nRing 5
Solubility: LogS -4.03 nHRing 0
Solubility: LogP 3.844 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 73 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 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 81.9954
nHD 6 BPOL 37.3106
Medicinal Chemistry Properties
QED 0.159
Synth 4.241
Natural Product Likeliness 0.954
NR-PPAR-gamma 0.849
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.326
Pgp-sub 0.346
HIA 0.551
CACO-2 -5.927
Distribution
MDCK 0.00000622
BBB 0.003
PPB 0.9444
VDSS 0.595
Metabolism
FU 0.0367312
CYP1A2-inh 0.126
CYP1A2-sub 0.943
CYP2c19-inh 0.449
CYP2c19-sub 0.057
CYP2c9-inh 0.809
CYP2c9-sub 0.967
CYP2d6-inh 0.257
CYP2d6-sub 0.783
CYP3a4-inh 0.69
CYP3a4-sub 0.491
Excretion
CL 9.506
T12 0.758
Toxicity
hERG 0.134
Ames 0.095
ROA 0.445
SkinSen 0.941
Carcinogencity 0.02
EI 0.888
Respiratory 0.172
NR-Aromatase 0.904
Antiviral Prediction
Antiviral Yes
Prediction 0.820241
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