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

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Chemoinformaics analysis of Ferulin


Physiochemical Properties
Molecular Weight 244.29 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 244.11 nRing 3
Solubility: LogS -4.373 nHRing 1
Solubility: LogP 3.194 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 38.1247
nHD 0 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.762
Synth 4.241
Natural Product Likeliness 1.248
NR-PPAR-gamma 0.772
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.029
HIA 0.013
CACO-2 -4.757
Distribution
MDCK 0.0000243
BBB 0.043
PPB 0.97874
VDSS 1.329
Metabolism
FU 0.0251759
CYP1A2-inh 0.851
CYP1A2-sub 0.735
CYP2c19-inh 0.181
CYP2c19-sub 0.775
CYP2c9-inh 0.382
CYP2c9-sub 0.543
CYP2d6-inh 0.088
CYP2d6-sub 0.352
CYP3a4-inh 0.057
CYP3a4-sub 0.351
Excretion
CL 11.474
T12 0.683
Toxicity
hERG 0.002
Ames 0.21
ROA 0.757
SkinSen 0.66
Carcinogencity 0.904
EI 0.023
Respiratory 0.945
NR-Aromatase 0.819
Antiviral Prediction
Antiviral Yes
Prediction 0.673736
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