Chemoinformaics analysis of (+)-3-Carene, 10-(acetylmethyl)-


Molecular Weight 192.302 nRot 3
Heavy Atom Molecular Weight 172.142 nRig 9
Exact Molecular Weight 192.151 nRing 2
Solubility: LogS -3.597 nHRing 0
Solubility: LogP 2.99 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 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 13 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 35.8479
nHD 0 BPOL 20.9321
QED 0.627
Synth 3.733
Natural Product Likeliness 1.954
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.424
MDCK 0.0000187
BBB 0.938
PPB 0.914099
VDSS 1.122
FU 0.0712554
CYP1A2-inh 0.301
CYP1A2-sub 0.571
CYP2c19-inh 0.319
CYP2c19-sub 0.838
CYP2c9-inh 0.34
CYP2c9-sub 0.93
CYP2d6-inh 0.012
CYP2d6-sub 0.82
CYP3a4-inh 0.064
CYP3a4-sub 0.23
CL 11.349
T12 0.324
hERG 0.005
Ames 0.003
ROA 0.01
SkinSen 0.281
Carcinogencity 0.721
EI 0.749
Respiratory 0.07
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.648568