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

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Chemoinformaics analysis of DL-Valine


Physiochemical Properties
Molecular Weight 117.148 nRot 2
Heavy Atom Molecular Weight 106.06 nRig 1
Exact Molecular Weight 117.079 nRing 0
Solubility: LogS -0.306 nHRing 0
Solubility: LogP -2.211 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 18.3887
nHD 2 BPOL 11.3333
Medicinal Chemistry Properties
QED 0.537
Synth 2.527
Natural Product Likeliness 0.834
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.053
HIA 0.006
CACO-2 -5.744
Distribution
MDCK 0.00568312
BBB 0.855
PPB 0.0718623
VDSS 0.462
Metabolism
FU 0.878503
CYP1A2-inh 0.029
CYP1A2-sub 0.057
CYP2c19-inh 0.055
CYP2c19-sub 0.101
CYP2c9-inh 0.02
CYP2c9-sub 0.351
CYP2d6-inh 0.305
CYP2d6-sub 0.212
CYP3a4-inh 0.023
CYP3a4-sub 0.108
Excretion
CL 9.184
T12 0.646
Toxicity
hERG 0.012
Ames 0.023
ROA 0.487
SkinSen 0.183
Carcinogencity 0.051
EI 0.445
Respiratory 0.515
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.956322
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A database of all the medicinal plants having PAN India presence.
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