Chemoinformaics analysis of (2E)-OCTA-2,7-DIEN-1-OL


Molecular Weight 126.199 nRot 5
Heavy Atom Molecular Weight 112.087 nRig 16
Exact Molecular Weight 126.104 nRing 0
Solubility: LogS -4.807 nHRing 0
Solubility: LogP 5.26 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 23.4971
nHD 1 BPOL 14.0449
QED 0.564
Synth 1.973
Natural Product Likeliness 0.245
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.817
MDCK 0.0000133
BBB 0.912
PPB 0.959934
VDSS 1.297
FU 0.0166757
CYP1A2-inh 0.432
CYP1A2-sub 0.212
CYP2c19-inh 0.367
CYP2c19-sub 0.059
CYP2c9-inh 0.19
CYP2c9-sub 0.942
CYP2d6-inh 0.027
CYP2d6-sub 0.265
CYP3a4-inh 0.168
CYP3a4-sub 0.055
CL 4.729
T12 0.554
hERG 0.117
Ames 0.019
ROA 0.037
SkinSen 0.907
Carcinogencity 0.089
EI 0.971
Respiratory 0.924
NR-Aromatase 0.083
Antiviral No
Prediction 0.95289