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

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Chemoinformaics analysis of Isosafrole


Physiochemical Properties
Molecular Weight 162.188 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 15
Exact Molecular Weight 162.068 nRing 2
Solubility: LogS -3.958 nHRing 1
Solubility: LogP 3.854 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 24.9719
nHD 0 BPOL 13.5041
Medicinal Chemistry Properties
QED 0.717
Synth 4.204
Natural Product Likeliness 2.998
NR-PPAR-gamma 0.974
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.011
CACO-2 -5.653
Distribution
MDCK 0.0000139
BBB 0.026
PPB 0.928652
VDSS 0.305
Metabolism
FU 0.0381309
CYP1A2-inh 0.012
CYP1A2-sub 0.152
CYP2c19-inh 0.01
CYP2c19-sub 0.422
CYP2c9-inh 0.046
CYP2c9-sub 0.584
CYP2d6-inh 0.004
CYP2d6-sub 0.138
CYP3a4-inh 0.036
CYP3a4-sub 0.053
Excretion
CL 0.694
T12 0.74
Toxicity
hERG 0.002
Ames 0.007
ROA 0.088
SkinSen 0.114
Carcinogencity 0.338
EI 0.552
Respiratory 0.916
NR-Aromatase 0.016
Antiviral Prediction
Antiviral No
Prediction 0.863206
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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