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

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Chemoinformaics analysis of DL-Leucine


Physiochemical Properties
Molecular Weight 131.175 nRot 3
Heavy Atom Molecular Weight 118.071 nRig 1
Exact Molecular Weight 131.095 nRing 0
Solubility: LogS -0.832 nHRing 0
Solubility: LogP -1.628 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 21.3923
nHD 2 BPOL 13.3397
Medicinal Chemistry Properties
QED 0.584
Synth 2.395
Natural Product Likeliness 0.984
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.031
HIA 0.008
CACO-2 -5.419
Distribution
MDCK 0.00382372
BBB 0.726
PPB 0.0976976
VDSS 0.506
Metabolism
FU 0.865728
CYP1A2-inh 0.047
CYP1A2-sub 0.056
CYP2c19-inh 0.05
CYP2c19-sub 0.105
CYP2c9-inh 0.013
CYP2c9-sub 0.707
CYP2d6-inh 0.2
CYP2d6-sub 0.231
CYP3a4-inh 0.018
CYP3a4-sub 0.07
Excretion
CL 10.441
T12 0.698
Toxicity
hERG 0.019
Ames 0.018
ROA 0.631
SkinSen 0.275
Carcinogencity 0.074
EI 0.234
Respiratory 0.448
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.971227
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A database of all the medicinal plants having PAN India presence.
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