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

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Chemoinformaics analysis of Ingol 12-Acetate


Physiochemical Properties
Molecular Weight 408.491 nRot 1
Heavy Atom Molecular Weight 376.235 nRig 21
Exact Molecular Weight 408.215 nRing 4
Solubility: LogS -3.645 nHRing 1
Solubility: LogP 2.077 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 63.6914
nHD 3 BPOL 37.3106
Medicinal Chemistry Properties
QED 0.336
Synth 5.796
Natural Product Likeliness 3.391
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.986
HIA 0.841
CACO-2 -5.161
Distribution
MDCK 0.000099
BBB 0.564
PPB 0.689553
VDSS 1.374
Metabolism
FU 0.344954
CYP1A2-inh 0.006
CYP1A2-sub 0.121
CYP2c19-inh 0.008
CYP2c19-sub 0.86
CYP2c9-inh 0.005
CYP2c9-sub 0.074
CYP2d6-inh 0.003
CYP2d6-sub 0.147
CYP3a4-inh 0.077
CYP3a4-sub 0.639
Excretion
CL 8.264
T12 0.159
Toxicity
hERG 0.012
Ames 0.026
ROA 0.993
SkinSen 0.021
Carcinogencity 0.221
EI 0.008
Respiratory 0.955
NR-Aromatase 0.471
Antiviral Prediction
Antiviral Yes
Prediction 0.703252
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