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

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Chemoinformaics analysis of Heterophyllisine


Physiochemical Properties
Molecular Weight 375.509 nRot 2
Heavy Atom Molecular Weight 342.245 nRig 26
Exact Molecular Weight 375.241 nRing 7
Solubility: LogS -3.875 nHRing 3
Solubility: LogP 2.489 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 60 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 9 No. Saturated Carbocycles 4
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 3
No. of Carbon atom 22 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 63.0522
nHD 1 BPOL 39.1558
Medicinal Chemistry Properties
QED 0.75
Synth 7.068
Natural Product Likeliness 3.532
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.259
Pgp-sub 0.234
HIA 0.003
CACO-2 -4.893
Distribution
MDCK 0.000046
BBB 0.712
PPB 0.235685
VDSS 1.888
Metabolism
FU 0.576925
CYP1A2-inh 0.021
CYP1A2-sub 0.321
CYP2c19-inh 0.017
CYP2c19-sub 0.776
CYP2c9-inh 0.011
CYP2c9-sub 0.049
CYP2d6-inh 0.013
CYP2d6-sub 0.719
CYP3a4-inh 0.269
CYP3a4-sub 0.33
Excretion
CL 8.083
T12 0.294
Toxicity
hERG 0.28
Ames 0.007
ROA 0.498
SkinSen 0.629
Carcinogencity 0.093
EI 0.02
Respiratory 0.951
NR-Aromatase 0.088
Antiviral Prediction
Antiviral Yes
Prediction 0.617416
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