Chemoinformaics analysis of trans-carveol acetate


Molecular Weight 194.274 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 194.131 nRing 1
Solubility: LogS -2.606 nHRing 0
Solubility: LogP 2.993 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 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 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 33.6463
nHD 0 BPOL 20.6617
QED 0.499
Synth 3.592
Natural Product Likeliness 2.648
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.012
CACO-2 -4.312
MDCK 0.000024
BBB 0.978
PPB 0.671867
VDSS 1.586
FU 0.2547
CYP1A2-inh 0.238
CYP1A2-sub 0.171
CYP2c19-inh 0.051
CYP2c19-sub 0.808
CYP2c9-inh 0.04
CYP2c9-sub 0.813
CYP2d6-inh 0.008
CYP2d6-sub 0.794
CYP3a4-inh 0.123
CYP3a4-sub 0.293
CL 8.186
T12 0.334
hERG 0.014
Ames 0.013
ROA 0.015
SkinSen 0.136
Carcinogencity 0.652
EI 0.956
Respiratory 0.735
NR-Aromatase 0.006
Antiviral No
Prediction 0.656494