Chemoinformaics analysis of 1,7-DI-EPI-ALPHA-CEDRENE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.585 nHRing 0
Solubility: LogP 5.161 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.513
Synth 5.533
Natural Product Likeliness 3.518
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0
HIA 0.005
CACO-2 -4.514
MDCK 0.0000151
BBB 0.828
PPB 0.961457
VDSS 2.038
FU 0.0419343
CYP1A2-inh 0.244
CYP1A2-sub 0.373
CYP2c19-inh 0.271
CYP2c19-sub 0.921
CYP2c9-inh 0.481
CYP2c9-sub 0.618
CYP2d6-inh 0.049
CYP2d6-sub 0.811
CYP3a4-inh 0.297
CYP3a4-sub 0.288
CL 15.754
T12 0.049
hERG 0.006
Ames 0.004
ROA 0.089
SkinSen 0.047
Carcinogencity 0.031
EI 0.921
Respiratory 0.771
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.932264