Chemoinformaics analysis of 2,2,5-Trimethylcyclohept-4-en-1-ol


Molecular Weight 154.253 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -2.583 nHRing 0
Solubility: LogP 3.099 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 29.5043
nHD 1 BPOL 18.0577
QED 0.531
Synth 3.472
Natural Product Likeliness 2.924
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.01
HIA 0.005
CACO-2 -4.319
MDCK 0.0000209
BBB 0.872
PPB 0.80094
VDSS 1.431
FU 0.29589
CYP1A2-inh 0.133
CYP1A2-sub 0.197
CYP2c19-inh 0.059
CYP2c19-sub 0.787
CYP2c9-inh 0.04
CYP2c9-sub 0.891
CYP2d6-inh 0.006
CYP2d6-sub 0.571
CYP3a4-inh 0.014
CYP3a4-sub 0.199
CL 12.041
T12 0.438
hERG 0.018
Ames 0.006
ROA 0.041
SkinSen 0.353
Carcinogencity 0.322
EI 0.94
Respiratory 0.232
NR-Aromatase 0.008
Antiviral No
Prediction 0.926017