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

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Chemoinformaics analysis of Isovanillin


Physiochemical Properties
Molecular Weight 152.149 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -1.602 nHRing 0
Solubility: LogP 1.098 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 21.1003
nHD 1 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.648
Synth 1.873
Natural Product Likeliness 0.832
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.1
HIA 0.012
CACO-2 -4.488
Distribution
MDCK 0.0000141
BBB 0.693
PPB 0.779361
VDSS 0.791
Metabolism
FU 0.17497
CYP1A2-inh 0.881
CYP1A2-sub 0.77
CYP2c19-inh 0.089
CYP2c19-sub 0.172
CYP2c9-inh 0.035
CYP2c9-sub 0.785
CYP2d6-inh 0.022
CYP2d6-sub 0.55
CYP3a4-inh 0.087
CYP3a4-sub 0.23
Excretion
CL 9.783
T12 0.865
Toxicity
hERG 0.04
Ames 0.072
ROA 0.028
SkinSen 0.288
Carcinogencity 0.059
EI 0.991
Respiratory 0.961
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.857744
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