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

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Chemoinformaics analysis of Ingenol 3-palmitate


Physiochemical Properties
Molecular Weight 586.854 nRot 16
Heavy Atom Molecular Weight 528.39 nRig 20
Exact Molecular Weight 586.423 nRing 4
Solubility: LogS -5.022 nHRing 0
Solubility: LogP 8.604 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 103.606
nHD 3 BPOL 61.658
Medicinal Chemistry Properties
QED 0.104
Synth 6.065
Natural Product Likeliness 1.67
NR-PPAR-gamma 0.674
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.992
Pgp-sub 0.746
HIA 0.026
CACO-2 -4.932
Distribution
MDCK 0.0000223
BBB 0.459
PPB 0.95713
VDSS 1.241
Metabolism
FU 0.0188499
CYP1A2-inh 0.051
CYP1A2-sub 0.146
CYP2c19-inh 0.43
CYP2c19-sub 0.141
CYP2c9-inh 0.36
CYP2c9-sub 0.885
CYP2d6-inh 0.032
CYP2d6-sub 0.02
CYP3a4-inh 0.804
CYP3a4-sub 0.265
Excretion
CL 6.004
T12 0.015
Toxicity
hERG 0.456
Ames 0.014
ROA 0.673
SkinSen 0.898
Carcinogencity 0.093
EI 0.015
Respiratory 0.981
NR-Aromatase 0.97
Antiviral Prediction
Antiviral No
Prediction 0.728391
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