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

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Chemoinformaics analysis of Elaeodendrol


Physiochemical Properties
Molecular Weight 428.701 nRot 0
Heavy Atom Molecular Weight 380.317 nRig 27
Exact Molecular Weight 428.365 nRing 5
Solubility: LogS -5.228 nHRing 0
Solubility: LogP 6.624 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 1 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.443
Synth 4.857
Natural Product Likeliness 2.579
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.972
Pgp-sub 0
HIA 0.04
CACO-2 -4.836
Distribution
MDCK 0.0000117
BBB 0.721
PPB 0.92155
VDSS 1.374
Metabolism
FU 0.0263229
CYP1A2-inh 0.021
CYP1A2-sub 0.48
CYP2c19-inh 0.031
CYP2c19-sub 0.893
CYP2c9-inh 0.12
CYP2c9-sub 0.072
CYP2d6-inh 0.021
CYP2d6-sub 0.161
CYP3a4-inh 0.853
CYP3a4-sub 0.751
Excretion
CL 20.874
T12 0.072
Toxicity
hERG 0.489
Ames 0.006
ROA 0.929
SkinSen 0.625
Carcinogencity 0.853
EI 0.019
Respiratory 0.973
NR-Aromatase 0.353
Antiviral Prediction
Antiviral No
Prediction 0.587058
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