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

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Chemoinformaics analysis of isobavachromene


Physiochemical Properties
Molecular Weight 322.36 nRot 3
Heavy Atom Molecular Weight 304.216 nRig 19
Exact Molecular Weight 322.121 nRing 3
Solubility: LogS -3.752 nHRing 1
Solubility: LogP 4.611 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 48.6103
nHD 2 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.657
Synth 2.641
Natural Product Likeliness 1.79
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.615
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.81
Distribution
MDCK 0.0000192
BBB 0.058
PPB 1.01423
VDSS 0.51
Metabolism
FU 0.00425763
CYP1A2-inh 0.963
CYP1A2-sub 0.207
CYP2c19-inh 0.902
CYP2c19-sub 0.092
CYP2c9-inh 0.887
CYP2c9-sub 0.938
CYP2d6-inh 0.921
CYP2d6-sub 0.856
CYP3a4-inh 0.791
CYP3a4-sub 0.215
Excretion
CL 5.269
T12 0.675
Toxicity
hERG 0.242
Ames 0.487
ROA 0.785
SkinSen 0.92
Carcinogencity 0.831
EI 0.623
Respiratory 0.841
NR-Aromatase 0.875
Antiviral Prediction
Antiviral Yes
Prediction 0.780075
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