Chemoinformaics analysis of (3Z,4S)-3-HEXADECYLIDENE-4-HYDROXY-5-METHYLIDENEOXOLAN-2-ONE


Molecular Weight 336.516 nRot 14
Heavy Atom Molecular Weight 300.228 nRig 14
Exact Molecular Weight 336.266 nRing 1
Solubility: LogS -2.383 nHRing 1
Solubility: LogP 2.278 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 61.4805
nHD 1 BPOL 38.7195
QED 0.896
Synth 3.092
Natural Product Likeliness 0.804
NR-PPAR-gamma 0.927
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.074
Pgp-sub 0.576
HIA 0.032
CACO-2 -4.755
MDCK 0.0000255
BBB 0.015
PPB 0.979345
VDSS 0.322
FU 0.015961
CYP1A2-inh 0.633
CYP1A2-sub 0.966
CYP2c19-inh 0.24
CYP2c19-sub 0.372
CYP2c9-inh 0.754
CYP2c9-sub 0.901
CYP2d6-inh 0.147
CYP2d6-sub 0.299
CYP3a4-inh 0.256
CYP3a4-sub 0.183
CL 1.284
T12 0.557
hERG 0.002
Ames 0.018
ROA 0.126
SkinSen 0.684
Carcinogencity 0.133
EI 0.018
Respiratory 0.064
NR-Aromatase 0.836
Antiviral Yes
Prediction 0.64334