Chemoinformaics analysis of CINNAMIC-ACID-BORNYL-ESTER


Molecular Weight 294.35 nRot 6
Heavy Atom Molecular Weight 276.206 nRig 15
Exact Molecular Weight 294.126 nRing 2
Solubility: LogS -5.47 nHRing 0
Solubility: LogP 4.422 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 46.1383
nHD 0 BPOL 22.3977
QED 0.349
Synth 2.04
Natural Product Likeliness 0.339
NR-PPAR-gamma 0.413
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.982
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.683
MDCK 0.0000295
BBB 0.509
PPB 1.00602
VDSS 0.417
FU 0.00803753
CYP1A2-inh 0.963
CYP1A2-sub 0.806
CYP2c19-inh 0.967
CYP2c19-sub 0.288
CYP2c9-inh 0.908
CYP2c9-sub 0.901
CYP2d6-inh 0.385
CYP2d6-sub 0.914
CYP3a4-inh 0.766
CYP3a4-sub 0.416
CL 10.412
T12 0.719
hERG 0.065
Ames 0.763
ROA 0.029
SkinSen 0.966
Carcinogencity 0.269
EI 0.141
Respiratory 0.819
NR-Aromatase 0.13
Antiviral No
Prediction 0.764443