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

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Chemoinformaics analysis of Anisole Anisole


Physiochemical Properties
Molecular Weight 108.14 nRot 1
Heavy Atom Molecular Weight 100.076 nRig 6
Exact Molecular Weight 108.058 nRing 1
Solubility: LogS -1.997 nHRing 0
Solubility: LogP 2.058 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 17.8263
nHD 0 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.532
Synth 1
Natural Product Likeliness -0.498
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.162
Distribution
MDCK 0.0000287
BBB 0.764
PPB 0.831534
VDSS 2.203
Metabolism
FU 0.139164
CYP1A2-inh 0.96
CYP1A2-sub 0.94
CYP2c19-inh 0.777
CYP2c19-sub 0.845
CYP2c9-inh 0.124
CYP2c9-sub 0.764
CYP2d6-inh 0.087
CYP2d6-sub 0.861
CYP3a4-inh 0.052
CYP3a4-sub 0.362
Excretion
CL 10.21
T12 0.802
Toxicity
hERG 0.064
Ames 0.074
ROA 0.02
SkinSen 0.751
Carcinogencity 0.616
EI 0.995
Respiratory 0.243
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.909002
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