Chemoinformaics analysis of CIS-BETA-TERPINYL-ACETATE


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -3.246 nHRing 0
Solubility: LogP 3.386 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.501
Synth 2.924
Natural Product Likeliness 2.227
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.463
MDCK 0.0000234
BBB 0.993
PPB 0.569563
VDSS 1.329
FU 0.514027
CYP1A2-inh 0.174
CYP1A2-sub 0.301
CYP2c19-inh 0.158
CYP2c19-sub 0.862
CYP2c9-inh 0.074
CYP2c9-sub 0.652
CYP2d6-inh 0.047
CYP2d6-sub 0.569
CYP3a4-inh 0.029
CYP3a4-sub 0.277
CL 4.399
T12 0.222
hERG 0.016
Ames 0.006
ROA 0.024
SkinSen 0.505
Carcinogencity 0.471
EI 0.973
Respiratory 0.634
NR-Aromatase 0.009
Antiviral No
Prediction 0.533458