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

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Chemoinformaics analysis of Actinodaphnine


Physiochemical Properties
Molecular Weight 311.337 nRot 1
Heavy Atom Molecular Weight 294.201 nRig 24
Exact Molecular Weight 311.116 nRing 5
Solubility: LogS -2.06 nHRing 2
Solubility: LogP 2.259 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 45.7035
nHD 2 BPOL 22.8325
Medicinal Chemistry Properties
QED 0.847
Synth 3.318
Natural Product Likeliness 2.091
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.5
HIA 0.002
CACO-2 -5.011
Distribution
MDCK 0.0000158
BBB 0.698
PPB 0.832916
VDSS 1.89
Metabolism
FU 0.0911381
CYP1A2-inh 0.876
CYP1A2-sub 0.605
CYP2c19-inh 0.213
CYP2c19-sub 0.609
CYP2c9-inh 0.012
CYP2c9-sub 0.549
CYP2d6-inh 0.794
CYP2d6-sub 0.917
CYP3a4-inh 0.384
CYP3a4-sub 0.728
Excretion
CL 13.233
T12 0.291
Toxicity
hERG 0.706
Ames 0.649
ROA 0.651
SkinSen 0.508
Carcinogencity 0.207
EI 0.008
Respiratory 0.888
NR-Aromatase 0.206
Antiviral Prediction
Antiviral Yes
Prediction 0.790778
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