Chemoinformaics analysis of 16-O-Methylcafestol


Molecular Weight 330.468 nRot 2
Heavy Atom Molecular Weight 300.228 nRig 23
Exact Molecular Weight 330.219 nRing 5
Solubility: LogS -3.562 nHRing 1
Solubility: LogP 4.263 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 57.4798
nHD 1 BPOL 33.5682
QED 0.879
Synth 5.975
Natural Product Likeliness 3.129
NR-PPAR-gamma 0.103
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.038
HIA 0.003
CACO-2 -5.142
MDCK 0.00001
BBB 0.101
PPB 0.962488
VDSS 1.371
FU 0.0270115
CYP1A2-inh 0.055
CYP1A2-sub 0.709
CYP2c19-inh 0.054
CYP2c19-sub 0.846
CYP2c9-inh 0.179
CYP2c9-sub 0.276
CYP2d6-inh 0.208
CYP2d6-sub 0.834
CYP3a4-inh 0.957
CYP3a4-sub 0.491
CL 12.236
T12 0.409
hERG 0.428
Ames 0.014
ROA 0.894
SkinSen 0.501
Carcinogencity 0.551
EI 0.018
Respiratory 0.971
NR-Aromatase 0.822
Antiviral No
Prediction 0.712614