Chemoinformaics analysis of 11-Methylgerberinol


Molecular Weight 378.38 nRot 2
Heavy Atom Molecular Weight 360.236 nRig 24
Exact Molecular Weight 378.11 nRing 4
Solubility: LogS -4.191 nHRing 2
Solubility: LogP 4.456 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 6 No. of Arom Bond 22
nHA 6 APOL 53.5543
nHD 2 BPOL 23.2657
QED 0.51
Synth 2.854
Natural Product Likeliness 0.5
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.091
Pgp-sub 0.998
HIA 0.017
CACO-2 -4.994
MDCK 0.0000246
BBB 0.019
PPB 0.998727
VDSS 0.269
FU 0.0200121
CYP1A2-inh 0.59
CYP1A2-sub 0.972
CYP2c19-inh 0.858
CYP2c19-sub 0.281
CYP2c9-inh 0.926
CYP2c9-sub 0.963
CYP2d6-inh 0.459
CYP2d6-sub 0.383
CYP3a4-inh 0.184
CYP3a4-sub 0.249
CL 0.597
T12 0.068
hERG 0.007
Ames 0.049
ROA 0.439
SkinSen 0.559
Carcinogencity 0.197
EI 0.123
Respiratory 0.031
NR-Aromatase 0.865
Antiviral Yes
Prediction 0.626898