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

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Chemoinformaics analysis of DL-Citrulline


Physiochemical Properties
Molecular Weight 175.188 nRot 5
Heavy Atom Molecular Weight 162.084 nRig 2
Exact Molecular Weight 175.096 nRing 0
Solubility: LogS -1.378 nHRing 0
Solubility: LogP -3.609 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 6 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 3 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 24.3943
nHD 4 BPOL 14.2077
Medicinal Chemistry Properties
QED 0.394
Synth 2.56
Natural Product Likeliness 0.244
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.595
HIA 0.016
CACO-2 -6.132
Distribution
MDCK 0.00251215
BBB 0.754
PPB 0.0607779
VDSS 0.486
Metabolism
FU 0.898706
CYP1A2-inh 0.008
CYP1A2-sub 0.032
CYP2c19-inh 0.053
CYP2c19-sub 0.05
CYP2c9-inh 0.026
CYP2c9-sub 0.161
CYP2d6-inh 0.032
CYP2d6-sub 0.208
CYP3a4-inh 0.006
CYP3a4-sub 0.018
Excretion
CL 6.925
T12 0.482
Toxicity
hERG 0.014
Ames 0.063
ROA 0.02
SkinSen 0.198
Carcinogencity 0.019
EI 0.04
Respiratory 0.102
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.880105
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A database of all the medicinal plants having PAN India presence.
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