Chemoinformaics analysis of 11,13-Dihydrovernoladin


Molecular Weight 362.378 nRot 4
Heavy Atom Molecular Weight 340.202 nRig 21
Exact Molecular Weight 362.137 nRing 3
Solubility: LogS -2.058 nHRing 2
Solubility: LogP 0.535 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 52.0134
nHD 1 BPOL 29.8826
QED 0.344
Synth 5.156
Natural Product Likeliness 3.252
NR-PPAR-gamma 0.839
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.029
CACO-2 -5.053
MDCK 0.000074
BBB 0.32
PPB 0.399529
VDSS 0.53
FU 0.627313
CYP1A2-inh 0.053
CYP1A2-sub 0.153
CYP2c19-inh 0.038
CYP2c19-sub 0.222
CYP2c9-inh 0.095
CYP2c9-sub 0.058
CYP2d6-inh 0.018
CYP2d6-sub 0.099
CYP3a4-inh 0.824
CYP3a4-sub 0.265
CL 6.257
T12 0.113
hERG 0.007
Ames 0.02
ROA 0.855
SkinSen 0.121
Carcinogencity 0.409
EI 0.084
Respiratory 0.724
NR-Aromatase 0.469
Antiviral Yes
Prediction 0.655723