Chemoinformaics analysis of  Dihydrocarveol-Acetate


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -3.182 nHRing 0
Solubility: LogP 3.2 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 3.464
Natural Product Likeliness 2.035
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.458
MDCK 0.0000239
BBB 0.99
PPB 0.551404
VDSS 1.372
FU 0.400914
CYP1A2-inh 0.055
CYP1A2-sub 0.125
CYP2c19-inh 0.024
CYP2c19-sub 0.877
CYP2c9-inh 0.021
CYP2c9-sub 0.774
CYP2d6-inh 0.005
CYP2d6-sub 0.762
CYP3a4-inh 0.169
CYP3a4-sub 0.375
CL 5.97
T12 0.361
hERG 0.012
Ames 0.023
ROA 0.014
SkinSen 0.281
Carcinogencity 0.608
EI 0.853
Respiratory 0.532
NR-Aromatase 0.003
Antiviral No
Prediction 0.535458