Chemoinformaics analysis of (E)-oct-1-en-1-ol


Molecular Weight 128.215 nRot 5
Heavy Atom Molecular Weight 112.087 nRig 1
Exact Molecular Weight 128.12 nRing 0
Solubility: LogS -2.253 nHRing 0
Solubility: LogP 2.674 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 16 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 24.8307
nHD 1 BPOL 16.0513
QED 0.397
Synth 1.946
Natural Product Likeliness 1.541
NR-PPAR-gamma 0.109
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.442
MDCK 0.0000208
BBB 0.994
PPB 0.378458
VDSS 1.617
FU 0.566276
CYP1A2-inh 0.741
CYP1A2-sub 0.712
CYP2c19-inh 0.175
CYP2c19-sub 0.481
CYP2c9-inh 0.103
CYP2c9-sub 0.809
CYP2d6-inh 0.038
CYP2d6-sub 0.284
CYP3a4-inh 0.038
CYP3a4-sub 0.115
CL 6.209
T12 0.595
hERG 0.157
Ames 0.273
ROA 0.057
SkinSen 0.962
Carcinogencity 0.409
EI 0.986
Respiratory 0.964
NR-Aromatase 0.028
Antiviral No
Prediction 0.955514