Chemoinformaics analysis of TRANS-PINOCARVYL-ACETATE


Molecular Weight 194.274 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 10
Exact Molecular Weight 194.131 nRing 3
Solubility: LogS -2.931 nHRing 0
Solubility: LogP 2.483 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 3
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 0.473
Synth 4.527
Natural Product Likeliness 2.975
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.486
MDCK 0.0000401
BBB 0.956
PPB 0.488837
VDSS 1.18
FU 0.559198
CYP1A2-inh 0.125
CYP1A2-sub 0.098
CYP2c19-inh 0.042
CYP2c19-sub 0.812
CYP2c9-inh 0.129
CYP2c9-sub 0.594
CYP2d6-inh 0.007
CYP2d6-sub 0.524
CYP3a4-inh 0.031
CYP3a4-sub 0.274
CL 6.384
T12 0.077
hERG 0.006
Ames 0.003
ROA 0.063
SkinSen 0.048
Carcinogencity 0.107
EI 0.938
Respiratory 0.955
NR-Aromatase 0.006
Antiviral No
Prediction 0.609036