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

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Chemoinformaics analysis of  Lahadinine-A


Physiochemical Properties
Molecular Weight 481.505 nRot 1
Heavy Atom Molecular Weight 454.289 nRig 33
Exact Molecular Weight 481.185 nRing 8
Solubility: LogS -4.793 nHRing 4
Solubility: LogP 1.88 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 3
Atoms Count 62 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 5
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 9 APOL 68.6674
nHD 1 BPOL 39.7566
Medicinal Chemistry Properties
QED 0.599
Synth 6.646
Natural Product Likeliness 1.35
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.239
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.972
Distribution
MDCK 0.000019
BBB 0.638
PPB 0.573593
VDSS 1.599
Metabolism
FU 0.416488
CYP1A2-inh 0.066
CYP1A2-sub 0.986
CYP2c19-inh 0.434
CYP2c19-sub 0.904
CYP2c9-inh 0.813
CYP2c9-sub 0.198
CYP2d6-inh 0.416
CYP2d6-sub 0.112
CYP3a4-inh 0.954
CYP3a4-sub 0.977
Excretion
CL 3.67
T12 0.013
Toxicity
hERG 0.038
Ames 0.91
ROA 0.98
SkinSen 0.007
Carcinogencity 0.976
EI 0.008
Respiratory 0.966
NR-Aromatase 0.881
Antiviral Prediction
Antiviral Yes
Prediction 0.868765
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