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

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Chemoinformaics analysis of (2E,6E)-hedycaryol


Physiochemical Properties
Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 10
Exact Molecular Weight 222.198 nRing 1
Solubility: LogS -3.333 nHRing 0
Solubility: LogP 5.49 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 43.1886
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.658
Synth 3.749
Natural Product Likeliness 2.279
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.158
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.331
Distribution
MDCK 0.0000144
BBB 0.503
PPB 0.970872
VDSS 3.661
Metabolism
FU 0.0326621
CYP1A2-inh 0.2
CYP1A2-sub 0.262
CYP2c19-inh 0.179
CYP2c19-sub 0.702
CYP2c9-inh 0.243
CYP2c9-sub 0.922
CYP2d6-inh 0.013
CYP2d6-sub 0.164
CYP3a4-inh 0.083
CYP3a4-sub 0.194
Excretion
CL 9.67
T12 0.2
Toxicity
hERG 0.009
Ames 0.001
ROA 0.007
SkinSen 0.841
Carcinogencity 0.771
EI 0.96
Respiratory 0.016
NR-Aromatase 0.014
Antiviral Prediction
Antiviral Yes
Prediction 0.84145
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