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

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Chemoinformaics analysis of Hygrine


Physiochemical Properties
Molecular Weight 141.214 nRot 2
Heavy Atom Molecular Weight 126.094 nRig 17
Exact Molecular Weight 141.115 nRing 1
Solubility: LogS -3.669 nHRing 1
Solubility: LogP 3.86 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 25.2639
nHD 0 BPOL 17.6261
Medicinal Chemistry Properties
QED 0.309
Synth 2.69
Natural Product Likeliness 1.243
NR-PPAR-gamma 0.918
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.977
CACO-2 -5.253
Distribution
MDCK 0.00000529
BBB 0.006
PPB 0.981285
VDSS 0.444
Metabolism
FU 0.0477658
CYP1A2-inh 0.95
CYP1A2-sub 0.13
CYP2c19-inh 0.045
CYP2c19-sub 0.06
CYP2c9-inh 0.495
CYP2c9-sub 0.402
CYP2d6-inh 0.569
CYP2d6-sub 0.169
CYP3a4-inh 0.136
CYP3a4-sub 0.039
Excretion
CL 5.287
T12 0.748
Toxicity
hERG 0.002
Ames 0.663
ROA 0.032
SkinSen 0.951
Carcinogencity 0.407
EI 0.929
Respiratory 0.894
NR-Aromatase 0.62
Antiviral Prediction
Antiviral No
Prediction 0.950414
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