Chemoinformaics analysis of (S,Z)-2-Methyl-6-(p-tolyl)hept-2-en-1-ol


Molecular Weight 218.34 nRot 5
Heavy Atom Molecular Weight 196.164 nRig 7
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -3.694 nHRing 0
Solubility: LogP 3.723 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 40.5214
nHD 1 BPOL 22.0706
QED 0.745
Synth 2.67
Natural Product Likeliness 1.32
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0.027
HIA 0.005
CACO-2 -4.399
MDCK 0.0000214
BBB 0.987
PPB 0.930136
VDSS 2.592
FU 0.0796686
CYP1A2-inh 0.804
CYP1A2-sub 0.93
CYP2c19-inh 0.72
CYP2c19-sub 0.758
CYP2c9-inh 0.414
CYP2c9-sub 0.489
CYP2d6-inh 0.499
CYP2d6-sub 0.891
CYP3a4-inh 0.266
CYP3a4-sub 0.543
CL 10.257
T12 0.773
hERG 0.061
Ames 0.038
ROA 0.03
SkinSen 0.938
Carcinogencity 0.487
EI 0.992
Respiratory 0.21
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.838008