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

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Chemoinformaics analysis of Cafestol


Physiochemical Properties
Molecular Weight 316.441 nRot 1
Heavy Atom Molecular Weight 288.217 nRig 23
Exact Molecular Weight 316.204 nRing 5
Solubility: LogS -3.494 nHRing 1
Solubility: LogP 3.689 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 54.4762
nHD 2 BPOL 29.8258
Medicinal Chemistry Properties
QED 0.831
Synth 5.806
Natural Product Likeliness 3.298
NR-PPAR-gamma 0.099
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.088
HIA 0.006
CACO-2 -5.223
Distribution
MDCK 0.00000795
BBB 0.161
PPB 0.954823
VDSS 1.279
Metabolism
FU 0.0295122
CYP1A2-inh 0.041
CYP1A2-sub 0.335
CYP2c19-inh 0.04
CYP2c19-sub 0.759
CYP2c9-inh 0.147
CYP2c9-sub 0.189
CYP2d6-inh 0.066
CYP2d6-sub 0.64
CYP3a4-inh 0.942
CYP3a4-sub 0.277
Excretion
CL 13.284
T12 0.442
Toxicity
hERG 0.186
Ames 0.016
ROA 0.903
SkinSen 0.456
Carcinogencity 0.591
EI 0.024
Respiratory 0.97
NR-Aromatase 0.823
Antiviral Prediction
Antiviral No
Prediction 0.635436
OSADHI

A database of all the medicinal plants having PAN India presence.
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