Chemoinformaics analysis of alpha-Cedrene epoxide


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -4.348 nHRing 1
Solubility: LogP 4.198 No. of Aliphatic Rings 4
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 1
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 1
No. of Carbon atom 15 No. of Saturated Rings 4
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 0 BPOL 25.813
QED 0.568
Synth 5.91
Natural Product Likeliness 3.046
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.227
Pgp-sub 0
HIA 0.005
CACO-2 -4.823
MDCK 0.0000286
BBB 0.825
PPB 0.887644
VDSS 1.784
FU 0.122497
CYP1A2-inh 0.081
CYP1A2-sub 0.489
CYP2c19-inh 0.087
CYP2c19-sub 0.934
CYP2c9-inh 0.278
CYP2c9-sub 0.202
CYP2d6-inh 0.02
CYP2d6-sub 0.776
CYP3a4-inh 0.158
CYP3a4-sub 0.286
CL 19.655
T12 0.076
hERG 0.018
Ames 0.008
ROA 0.125
SkinSen 0.053
Carcinogencity 0.029
EI 0.927
Respiratory 0.964
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.836209