Chemoinformaics analysis of FURAN, 3-METHYL-2-(3-METHYL-2-BUTENYL)-


Molecular Weight 150.221 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -3.665 nHRing 1
Solubility: LogP 3.832 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.8371
nHD 0 BPOL 15.7809
QED 0.59
Synth 2.854
Natural Product Likeliness 1.925
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.459
MDCK 0.0000292
BBB 0.214
PPB 0.947953
VDSS 3.914
FU 0.0839647
CYP1A2-inh 0.966
CYP1A2-sub 0.584
CYP2c19-inh 0.848
CYP2c19-sub 0.599
CYP2c9-inh 0.438
CYP2c9-sub 0.704
CYP2d6-inh 0.087
CYP2d6-sub 0.669
CYP3a4-inh 0.12
CYP3a4-sub 0.281
CL 16.204
T12 0.547
hERG 0.027
Ames 0.024
ROA 0.048
SkinSen 0.142
Carcinogencity 0.372
EI 0.858
Respiratory 0.399
NR-Aromatase 0.007
Antiviral No
Prediction 0.906219