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

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Chemoinformaics analysis of L-Histidine


Physiochemical Properties
Molecular Weight 155.157 nRot 3
Heavy Atom Molecular Weight 146.085 nRig 6
Exact Molecular Weight 155.069 nRing 1
Solubility: LogS -0.875 nHRing 1
Solubility: LogP -3.186 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 3 APOL 20.9251
nHD 3 BPOL 11.0369
Medicinal Chemistry Properties
QED 0.541
Synth 3.192
Natural Product Likeliness 0.446
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.067
HIA 0.014
CACO-2 -5.56
Distribution
MDCK 0.0000208
BBB 0.86
PPB 0.0825842
VDSS 0.486
Metabolism
FU 0.967134
CYP1A2-inh 0.012
CYP1A2-sub 0.123
CYP2c19-inh 0.046
CYP2c19-sub 0.059
CYP2c9-inh 0.013
CYP2c9-sub 0.59
CYP2d6-inh 0.018
CYP2d6-sub 0.054
CYP3a4-inh 0.057
CYP3a4-sub 0.044
Excretion
CL 9.116
T12 0.886
Toxicity
hERG 0.07
Ames 0.017
ROA 0.164
SkinSen 0.815
Carcinogencity 0.018
EI 0.086
Respiratory 0.098
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.882336
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