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

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Chemoinformaics analysis of Licarin A


Physiochemical Properties
Molecular Weight 326.392 nRot 4
Heavy Atom Molecular Weight 304.216 nRig 17
Exact Molecular Weight 326.152 nRing 3
Solubility: LogS -4.631 nHRing 1
Solubility: LogP 4.11 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 51.2774
nHD 1 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.886
Synth 3.28
Natural Product Likeliness 1.788
NR-PPAR-gamma 0.394
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.989
Pgp-sub 0.022
HIA 0.005
CACO-2 -4.83
Distribution
MDCK 0.0000157
BBB 0.069
PPB 0.98472
VDSS 1.81
Metabolism
FU 0.0152175
CYP1A2-inh 0.396
CYP1A2-sub 0.962
CYP2c19-inh 0.769
CYP2c19-sub 0.874
CYP2c9-inh 0.808
CYP2c9-sub 0.91
CYP2d6-inh 0.317
CYP2d6-sub 0.921
CYP3a4-inh 0.647
CYP3a4-sub 0.888
Excretion
CL 6.929
T12 0.371
Toxicity
hERG 0.232
Ames 0.243
ROA 0.123
SkinSen 0.929
Carcinogencity 0.097
EI 0.158
Respiratory 0.598
NR-Aromatase 0.863
Antiviral Prediction
Antiviral Yes
Prediction 0.754878
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