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

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Chemoinformaics analysis of Baptifoline


Physiochemical Properties
Molecular Weight 260.337 nRot 0
Heavy Atom Molecular Weight 240.177 nRig 21
Exact Molecular Weight 260.152 nRing 4
Solubility: LogS -0.481 nHRing 4
Solubility: LogP 0.481 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 42.1899
nHD 1 BPOL 24.3521
Medicinal Chemistry Properties
QED 0.75
Synth 4.468
Natural Product Likeliness 0.865
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.162
Pgp-sub 0.997
HIA 0.015
CACO-2 -4.878
Distribution
MDCK 0.0000105
BBB 0.334
PPB 0.20195
VDSS 2.175
Metabolism
FU 0.762816
CYP1A2-inh 0.037
CYP1A2-sub 0.121
CYP2c19-inh 0.032
CYP2c19-sub 0.777
CYP2c9-inh 0.009
CYP2c9-sub 0.121
CYP2d6-inh 0.461
CYP2d6-sub 0.769
CYP3a4-inh 0.012
CYP3a4-sub 0.621
Excretion
CL 7.165
T12 0.481
Toxicity
hERG 0.309
Ames 0.04
ROA 0.123
SkinSen 0.382
Carcinogencity 0.874
EI 0.101
Respiratory 0.876
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.645653
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