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

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Chemoinformaics analysis of Heterophyllidine


Physiochemical Properties
Molecular Weight 377.481 nRot 1
Heavy Atom Molecular Weight 346.233 nRig 26
Exact Molecular Weight 377.22 nRing 7
Solubility: LogS -3.149 nHRing 3
Solubility: LogP 1.027 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 9 No. Saturated Carbocycles 4
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 3
No. of Carbon atom 21 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 60.8506
nHD 3 BPOL 35.4134
Medicinal Chemistry Properties
QED 0.578
Synth 7.178
Natural Product Likeliness 3.559
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.998
HIA 0.041
CACO-2 -5.273
Distribution
MDCK 0.0000759
BBB 0.169
PPB 0.183937
VDSS 0.791
Metabolism
FU 0.648617
CYP1A2-inh 0.012
CYP1A2-sub 0.473
CYP2c19-inh 0.017
CYP2c19-sub 0.699
CYP2c9-inh 0.005
CYP2c9-sub 0.072
CYP2d6-inh 0.009
CYP2d6-sub 0.411
CYP3a4-inh 0.054
CYP3a4-sub 0.236
Excretion
CL 4.324
T12 0.622
Toxicity
hERG 0.085
Ames 0.01
ROA 0.127
SkinSen 0.107
Carcinogencity 0.057
EI 0.018
Respiratory 0.956
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.565741
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