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

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Chemoinformaics analysis of eucalyptal A


Physiochemical Properties
Molecular Weight 468.59 nRot 5
Heavy Atom Molecular Weight 432.302 nRig 25
Exact Molecular Weight 468.251 nRing 4
Solubility: LogS -3.953 nHRing 1
Solubility: LogP 6.025 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 75.5765
nHD 3 BPOL 39.5875
Medicinal Chemistry Properties
QED 0.4
Synth 5.195
Natural Product Likeliness 2.422
NR-PPAR-gamma 0.846
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.06
CACO-2 -4.719
Distribution
MDCK 0.0000147
BBB 0.686
PPB 0.973604
VDSS 1.86
Metabolism
FU 0.0119675
CYP1A2-inh 0.086
CYP1A2-sub 0.57
CYP2c19-inh 0.073
CYP2c19-sub 0.64
CYP2c9-inh 0.398
CYP2c9-sub 0.94
CYP2d6-inh 0.031
CYP2d6-sub 0.314
CYP3a4-inh 0.253
CYP3a4-sub 0.302
Excretion
CL 3.246
T12 0.024
Toxicity
hERG 0.003
Ames 0.026
ROA 0.89
SkinSen 0.103
Carcinogencity 0.135
EI 0.7
Respiratory 0.921
NR-Aromatase 0.835
Antiviral Prediction
Antiviral Yes
Prediction 0.842881
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