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

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Chemoinformaics analysis of P-CRESOL


Physiochemical Properties
Molecular Weight 108.14 nRot 0
Heavy Atom Molecular Weight 100.076 nRig 6
Exact Molecular Weight 108.058 nRing 1
Solubility: LogS -0.852 nHRing 0
Solubility: LogP 2.033 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 1 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.536
Synth 1.258
Natural Product Likeliness 0.104
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.099
HIA 0.004
CACO-2 -4.341
Distribution
MDCK 0.0000235
BBB 0.226
PPB 0.682405
VDSS 1.986
Metabolism
FU 0.240477
CYP1A2-inh 0.908
CYP1A2-sub 0.906
CYP2c19-inh 0.653
CYP2c19-sub 0.647
CYP2c9-inh 0.152
CYP2c9-sub 0.878
CYP2d6-inh 0.349
CYP2d6-sub 0.885
CYP3a4-inh 0.053
CYP3a4-sub 0.346
Excretion
CL 15.598
T12 0.894
Toxicity
hERG 0.027
Ames 0.048
ROA 0.748
SkinSen 0.689
Carcinogencity 0.615
EI 0.995
Respiratory 0.42
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.909779
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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