Chemoinformaics analysis of 12alpha-Hydroxyevodol


Molecular Weight 500.5 nRot 1
Heavy Atom Molecular Weight 472.276 nRig 36
Exact Molecular Weight 500.168 nRing 7
Solubility: LogS -4.855 nHRing 5
Solubility: LogP 1.392 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 64 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 4
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 10 No. of Arom Bond 5
nHA 10 APOL 70.1102
nHD 2 BPOL 39.3738
QED 0.34
Synth 6.331
Natural Product Likeliness 3.349
NR-PPAR-gamma 0.63
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.166
HIA 0.02
CACO-2 -5.341
MDCK 0.0000325
BBB 0.32
PPB 0.674327
VDSS 0.861
FU 0.286268
CYP1A2-inh 0.008
CYP1A2-sub 0.132
CYP2c19-inh 0.031
CYP2c19-sub 0.419
CYP2c9-inh 0.042
CYP2c9-sub 0.01
CYP2d6-inh 0.009
CYP2d6-sub 0.099
CYP3a4-inh 0.433
CYP3a4-sub 0.294
CL 7.073
T12 0.62
hERG 0.028
Ames 0.267
ROA 0.922
SkinSen 0.213
Carcinogencity 0.32
EI 0.108
Respiratory 0.953
NR-Aromatase 0.496
Antiviral Yes
Prediction 0.837737