Chemoinformaics analysis of Methyl isocupressate


Molecular Weight 318.501 nRot 5
Heavy Atom Molecular Weight 284.229 nRig 14
Exact Molecular Weight 318.256 nRing 2
Solubility: LogS -5.132 nHRing 0
Solubility: LogP 5.332 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 59.345
nHD 0 BPOL 36.713
QED 0.491
Synth 4.32
Natural Product Likeliness 2.841
NR-PPAR-gamma 0.193
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.545
Pgp-sub 0
HIA 0.003
CACO-2 -4.637
MDCK 0.0000222
BBB 0.125
PPB 0.896556
VDSS 0.833
FU 0.0905834
CYP1A2-inh 0.426
CYP1A2-sub 0.403
CYP2c19-inh 0.423
CYP2c19-sub 0.914
CYP2c9-inh 0.39
CYP2c9-sub 0.419
CYP2d6-inh 0.063
CYP2d6-sub 0.842
CYP3a4-inh 0.945
CYP3a4-sub 0.412
CL 8.48
T12 0.047
hERG 0.07
Ames 0.014
ROA 0.271
SkinSen 0.504
Carcinogencity 0.363
EI 0.243
Respiratory 0.923
NR-Aromatase 0.432
Antiviral No
Prediction 0.55094