Chemoinformaics analysis of Longipinocarveol, trans-


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 25
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -5.602 nHRing 0
Solubility: LogP 4.275 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.532
Synth 4.537
Natural Product Likeliness 3.181
NR-PPAR-gamma 0.143
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.747
MDCK 0.0000393
BBB 0.814
PPB 0.891959
VDSS 1.274
FU 0.0779603
CYP1A2-inh 0.041
CYP1A2-sub 0.506
CYP2c19-inh 0.073
CYP2c19-sub 0.882
CYP2c9-inh 0.106
CYP2c9-sub 0.226
CYP2d6-inh 0.01
CYP2d6-sub 0.535
CYP3a4-inh 0.504
CYP3a4-sub 0.613
CL 19.281
T12 0.047
hERG 0.008
Ames 0.022
ROA 0.685
SkinSen 0.027
Carcinogencity 0.389
EI 0.012
Respiratory 0.248
NR-Aromatase 0.039
Antiviral Yes
Prediction 0.907264