Chemoinformaics analysis of TRANS-3-HEXEN-1-OL


Molecular Weight 100.161 nRot 3
Heavy Atom Molecular Weight 88.065 nRig 1
Exact Molecular Weight 100.089 nRing 0
Solubility: LogS -0.859 nHRing 0
Solubility: LogP 1.594 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 18.8235
nHD 1 BPOL 12.0385
QED 0.53
Synth 2.649
Natural Product Likeliness 2.57
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.394
HIA 0.004
CACO-2 -4.113
MDCK 0.000113715
BBB 0.951
PPB 0.296004
VDSS 1.024
FU 0.658025
CYP1A2-inh 0.315
CYP1A2-sub 0.551
CYP2c19-inh 0.031
CYP2c19-sub 0.545
CYP2c9-inh 0.008
CYP2c9-sub 0.617
CYP2d6-inh 0.006
CYP2d6-sub 0.237
CYP3a4-inh 0.017
CYP3a4-sub 0.174
CL 9.809
T12 0.851
hERG 0.011
Ames 0.024
ROA 0.02
SkinSen 0.805
Carcinogencity 0.277
EI 0.996
Respiratory 0.083
NR-Aromatase 0.006
Antiviral No
Prediction 0.956833