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

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Chemoinformaics analysis of 2-Allyl-p-cresol


Physiochemical Properties
Molecular Weight 148.205 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 148.089 nRing 1
Solubility: LogS -2.405 nHRing 0
Solubility: LogP 3.085 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 1 No. of Arom Bond 6
nHA 1 APOL 25.5035
nHD 1 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.638
Synth 2.023
Natural Product Likeliness 0.571
NR-PPAR-gamma 0.041
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.031
Pgp-sub 0
HIA 0.004
CACO-2 -4.41
Distribution
MDCK 0.0000332
BBB 0.317
PPB 0.943952
VDSS 0.589
Metabolism
FU 0.0215602
CYP1A2-inh 0.853
CYP1A2-sub 0.897
CYP2c19-inh 0.731
CYP2c19-sub 0.465
CYP2c9-inh 0.179
CYP2c9-sub 0.827
CYP2d6-inh 0.855
CYP2d6-sub 0.921
CYP3a4-inh 0.115
CYP3a4-sub 0.299
Excretion
CL 14.002
T12 0.868
Toxicity
hERG 0.006
Ames 0.093
ROA 0.157
SkinSen 0.834
Carcinogencity 0.633
EI 0.988
Respiratory 0.235
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.905744
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