Chemoinformaics analysis of Furanoeudesma-1,3-diene


Molecular Weight 214.308 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 214.136 nRing 3
Solubility: LogS -3.651 nHRing 1
Solubility: LogP 4.262 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 37.8543
nHD 0 BPOL 19.7937
QED 0.639
Synth 4.354
Natural Product Likeliness 3.05
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.374
Pgp-sub 0.026
HIA 0.003
CACO-2 -4.832
MDCK 0.0000378
BBB 0.087
PPB 0.956791
VDSS 3.13
FU 0.0458561
CYP1A2-inh 0.726
CYP1A2-sub 0.262
CYP2c19-inh 0.441
CYP2c19-sub 0.791
CYP2c9-inh 0.319
CYP2c9-sub 0.082
CYP2d6-inh 0.917
CYP2d6-sub 0.676
CYP3a4-inh 0.773
CYP3a4-sub 0.485
CL 11.809
T12 0.423
hERG 0.372
Ames 0.011
ROA 0.766
SkinSen 0.896
Carcinogencity 0.827
EI 0.074
Respiratory 0.973
NR-Aromatase 0.629
Antiviral Yes
Prediction 0.728873