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

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Chemoinformaics analysis of 4-PROPAN-2-YLPHENOL


Physiochemical Properties
Molecular Weight 136.194 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 18
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -0.219 nHRing 0
Solubility: LogP -2.493 No. of Aliphatic Rings 0
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 0
No. of Heavy Atom 10 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 9 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 23.8335
nHD 1 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.276
Synth 5.091
Natural Product Likeliness 3.318
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.737
HIA 0.945
CACO-2 -5.96
Distribution
MDCK 0.000210584
BBB 0.453
PPB 0.161116
VDSS 0.341
Metabolism
FU 0.62701
CYP1A2-inh 0.002
CYP1A2-sub 0.041
CYP2c19-inh 0.004
CYP2c19-sub 0.178
CYP2c9-inh 0
CYP2c9-sub 0.058
CYP2d6-inh 0
CYP2d6-sub 0.116
CYP3a4-inh 0.011
CYP3a4-sub 0.029
Excretion
CL 1.724
T12 0.457
Toxicity
hERG 0.037
Ames 0.105
ROA 0.862
SkinSen 0.018
Carcinogencity 0.945
EI 0.006
Respiratory 0.828
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.918613
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A database of all the medicinal plants having PAN India presence.
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