Chemoinformaics analysis of trans-Isolongifolanone


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4.781 nHRing 0
Solubility: LogP 3.89 No. of Aliphatic Rings 3
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 0
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 0
No. of Carbon atom 15 No. of Saturated Rings 3
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 24.945
QED 0.606
Synth 5.242
Natural Product Likeliness 2.388
NR-PPAR-gamma 0.113
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.037
Pgp-sub 0
HIA 0.005
CACO-2 -4.814
MDCK 0.0000149
BBB 0.829
PPB 0.924402
VDSS 1.283
FU 0.128809
CYP1A2-inh 0.168
CYP1A2-sub 0.636
CYP2c19-inh 0.285
CYP2c19-sub 0.904
CYP2c9-inh 0.413
CYP2c9-sub 0.7
CYP2d6-inh 0.009
CYP2d6-sub 0.863
CYP3a4-inh 0.105
CYP3a4-sub 0.218
CL 6.339
T12 0.277
hERG 0.013
Ames 0.031
ROA 0.363
SkinSen 0.275
Carcinogencity 0.021
EI 0.949
Respiratory 0.816
NR-Aromatase 0.458
Antiviral Yes
Prediction 0.855043