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

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Chemoinformaics analysis of Hennadiol


Physiochemical Properties
Molecular Weight 442.728 nRot 2
Heavy Atom Molecular Weight 392.328 nRig 26
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -4.715 nHRing 0
Solubility: LogP 6.205 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 85.0436
nHD 2 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.452
Synth 4.816
Natural Product Likeliness 3.115
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.169
Pgp-sub 0
HIA 0.006
CACO-2 -4.929
Distribution
MDCK 0.0000107
BBB 0.914
PPB 0.957157
VDSS 1.023
Metabolism
FU 0.0326972
CYP1A2-inh 0.02
CYP1A2-sub 0.455
CYP2c19-inh 0.038
CYP2c19-sub 0.95
CYP2c9-inh 0.095
CYP2c9-sub 0.162
CYP2d6-inh 0.021
CYP2d6-sub 0.835
CYP3a4-inh 0.142
CYP3a4-sub 0.508
Excretion
CL 13.922
T12 0.023
Toxicity
hERG 0.027
Ames 0.028
ROA 0.215
SkinSen 0.562
Carcinogencity 0.014
EI 0.139
Respiratory 0.953
NR-Aromatase 0.417
Antiviral Prediction
Antiviral No
Prediction 0.836992
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