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

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Chemoinformaics analysis of  L-(+)-Isoleucine


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 -0.87 nHRing 0
Solubility: LogP -1.726 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 2.816
Natural Product Likeliness 0.905
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.021
HIA 0.014
CACO-2 -5.503
Distribution
MDCK 0.00406578
BBB 0.882
PPB 0.13379
VDSS 0.498
Metabolism
FU 0.819073
CYP1A2-inh 0.026
CYP1A2-sub 0.072
CYP2c19-inh 0.054
CYP2c19-sub 0.199
CYP2c9-inh 0.018
CYP2c9-sub 0.341
CYP2d6-inh 0.171
CYP2d6-sub 0.224
CYP3a4-inh 0.02
CYP3a4-sub 0.095
Excretion
CL 9.481
T12 0.697
Toxicity
hERG 0.018
Ames 0.008
ROA 0.76
SkinSen 0.189
Carcinogencity 0.053
EI 0.335
Respiratory 0.69
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.972227
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