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

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Chemoinformaics analysis of Hamayne


Physiochemical Properties
Molecular Weight 287.315 nRot 0
Heavy Atom Molecular Weight 270.179 nRig 15
Exact Molecular Weight 287.116 nRing 5
Solubility: LogS -0.398 nHRing 3
Solubility: LogP -1.702 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 42.3635
nHD 2 BPOL 22.2365
Medicinal Chemistry Properties
QED 0.252
Synth 4.74
Natural Product Likeliness 3.028
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.011
HIA 0.963
CACO-2 -6.026
Distribution
MDCK 0.000169442
BBB 0.781
PPB 0.358736
VDSS 0.236
Metabolism
FU 0.607225
CYP1A2-inh 0.003
CYP1A2-sub 0.024
CYP2c19-inh 0.013
CYP2c19-sub 0.048
CYP2c9-inh 0.002
CYP2c9-sub 0.094
CYP2d6-inh 0.004
CYP2d6-sub 0.112
CYP3a4-inh 0.013
CYP3a4-sub 0.041
Excretion
CL 1.709
T12 0.642
Toxicity
hERG 0.016
Ames 0.04
ROA 0.176
SkinSen 0.045
Carcinogencity 0.779
EI 0.009
Respiratory 0.665
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.776498
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