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

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Chemoinformaics analysis of O-benzyl-L-serine


Physiochemical Properties
Molecular Weight 195.218 nRot 5
Heavy Atom Molecular Weight 182.114 nRig 7
Exact Molecular Weight 195.09 nRing 1
Solubility: LogS -1.544 nHRing 0
Solubility: LogP -1.407 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 28.8743
nHD 2 BPOL 15.0757
Medicinal Chemistry Properties
QED 0.722
Synth 2.166
Natural Product Likeliness -0.005
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.04
HIA 0.012
CACO-2 -5.741
Distribution
MDCK 0.00081258
BBB 0.58
PPB 0.244227
VDSS 0.381
Metabolism
FU 0.715991
CYP1A2-inh 0.029
CYP1A2-sub 0.046
CYP2c19-inh 0.046
CYP2c19-sub 0.065
CYP2c9-inh 0.006
CYP2c9-sub 0.076
CYP2d6-inh 0.095
CYP2d6-sub 0.253
CYP3a4-inh 0.014
CYP3a4-sub 0.083
Excretion
CL 6.326
T12 0.793
Toxicity
hERG 0.095
Ames 0.05
ROA 0.206
SkinSen 0.296
Carcinogencity 0.061
EI 0.147
Respiratory 0.159
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.886604
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