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

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Chemoinformaics analysis of Feniculin


Physiochemical Properties
Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -5.191 nHRing 0
Solubility: LogP 4.51 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.665
Synth 5.584
Natural Product Likeliness 1.994
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0
HIA 0.005
CACO-2 -4.64
Distribution
MDCK 0.0000224
BBB 0.827
PPB 0.932521
VDSS 1.303
Metabolism
FU 0.0751101
CYP1A2-inh 0.184
CYP1A2-sub 0.624
CYP2c19-inh 0.112
CYP2c19-sub 0.936
CYP2c9-inh 0.304
CYP2c9-sub 0.632
CYP2d6-inh 0.006
CYP2d6-sub 0.545
CYP3a4-inh 0.106
CYP3a4-sub 0.391
Excretion
CL 16.658
T12 0.088
Toxicity
hERG 0.02
Ames 0.015
ROA 0.488
SkinSen 0.055
Carcinogencity 0.035
EI 0.043
Respiratory 0.843
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.856937
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