Chemoinformaics analysis of TRANS-DIHYDROCARVONE


Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -2.334 nHRing 0
Solubility: LogP 2.491 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 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
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 0 BPOL 18.9257
QED 0.567
Synth 3.256
Natural Product Likeliness 1.623
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.347
MDCK 0.0000227
BBB 0.99
PPB 0.846619
VDSS 1.07
FU 0.133368
CYP1A2-inh 0.211
CYP1A2-sub 0.709
CYP2c19-inh 0.051
CYP2c19-sub 0.89
CYP2c9-inh 0.121
CYP2c9-sub 0.54
CYP2d6-inh 0.005
CYP2d6-sub 0.606
CYP3a4-inh 0.058
CYP3a4-sub 0.489
CL 15.912
T12 0.655
hERG 0.01
Ames 0.058
ROA 0.072
SkinSen 0.127
Carcinogencity 0.361
EI 0.94
Respiratory 0.164
NR-Aromatase 0.004
Antiviral No
Prediction 0.922017