Chemoinformaics analysis of 7-Hydroxycostal, (+)-


Molecular Weight 234.339 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 234.162 nRing 2
Solubility: LogS -3.796 nHRing 0
Solubility: LogP 2.482 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 1 BPOL 22.9386
QED 0.453
Synth 4.559
Natural Product Likeliness 2.933
NR-PPAR-gamma 0.079
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.611
MDCK 0.000018
BBB 0.779
PPB 0.606221
VDSS 1.221
FU 0.473413
CYP1A2-inh 0.045
CYP1A2-sub 0.717
CYP2c19-inh 0.211
CYP2c19-sub 0.723
CYP2c9-inh 0.13
CYP2c9-sub 0.223
CYP2d6-inh 0.015
CYP2d6-sub 0.294
CYP3a4-inh 0.212
CYP3a4-sub 0.305
CL 5.497
T12 0.143
hERG 0.006
Ames 0.806
ROA 0.195
SkinSen 0.468
Carcinogencity 0.941
EI 0.933
Respiratory 0.982
NR-Aromatase 0.681
Antiviral Yes
Prediction 0.922949