Chemoinformaics analysis of DIHYDRO-BETA-IONOL


Molecular Weight 196.334 nRot 3
Heavy Atom Molecular Weight 172.142 nRig 6
Exact Molecular Weight 196.183 nRing 1
Solubility: LogS -3.295 nHRing 0
Solubility: LogP 3.671 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 38.515
nHD 1 BPOL 24.077
QED 0.683
Synth 3.213
Natural Product Likeliness 2.06
NR-PPAR-gamma 0.248
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.111
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.469
MDCK 0.0000182
BBB 0.786
PPB 0.950081
VDSS 2.677
FU 0.0355297
CYP1A2-inh 0.344
CYP1A2-sub 0.805
CYP2c19-inh 0.258
CYP2c19-sub 0.883
CYP2c9-inh 0.119
CYP2c9-sub 0.919
CYP2d6-inh 0.021
CYP2d6-sub 0.699
CYP3a4-inh 0.031
CYP3a4-sub 0.22
CL 10.597
T12 0.238
hERG 0.007
Ames 0.008
ROA 0.022
SkinSen 0.135
Carcinogencity 0.082
EI 0.954
Respiratory 0.164
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.760561