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

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Chemoinformaics analysis of Holonamine


Physiochemical Properties
Molecular Weight 325.452 nRot 0
Heavy Atom Molecular Weight 298.236 nRig 25
Exact Molecular Weight 325.204 nRing 5
Solubility: LogS -4.354 nHRing 1
Solubility: LogP 2.935 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 55.7774
nHD 1 BPOL 29.0946
Medicinal Chemistry Properties
QED 0.695
Synth 5.675
Natural Product Likeliness 3.012
NR-PPAR-gamma 0.208
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.045
CACO-2 -4.702
Distribution
MDCK 0.0000371
BBB 0.982
PPB 0.866684
VDSS 0.793
Metabolism
FU 0.0885841
CYP1A2-inh 0.019
CYP1A2-sub 0.402
CYP2c19-inh 0.116
CYP2c19-sub 0.778
CYP2c9-inh 0.055
CYP2c9-sub 0.165
CYP2d6-inh 0.132
CYP2d6-sub 0.086
CYP3a4-inh 0.883
CYP3a4-sub 0.765
Excretion
CL 15.611
T12 0.168
Toxicity
hERG 0.045
Ames 0.007
ROA 0.607
SkinSen 0.033
Carcinogencity 0.905
EI 0.011
Respiratory 0.968
NR-Aromatase 0.027
Antiviral Prediction
Antiviral No
Prediction 0.670165
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