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

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Chemoinformaics analysis of D-PERILLALDEHYDE


Physiochemical Properties
Molecular Weight 150.221 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.677 nHRing 0
Solubility: LogP 2.431 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.436
Synth 3.684
Natural Product Likeliness 2.44
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.389
Distribution
MDCK 0.000025
BBB 0.995
PPB 0.542803
VDSS 1.565
Metabolism
FU 0.435472
CYP1A2-inh 0.336
CYP1A2-sub 0.804
CYP2c19-inh 0.201
CYP2c19-sub 0.747
CYP2c9-inh 0.032
CYP2c9-sub 0.87
CYP2d6-inh 0.018
CYP2d6-sub 0.89
CYP3a4-inh 0.032
CYP3a4-sub 0.27
Excretion
CL 5.276
T12 0.61
Toxicity
hERG 0.024
Ames 0.049
ROA 0.016
SkinSen 0.93
Carcinogencity 0.889
EI 0.987
Respiratory 0.91
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.943663
OSADHI

A database of all the medicinal plants having PAN India presence.
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