Chemoinformaics analysis of METHYL NEOABIETATE


Molecular Weight 316.485 nRot 1
Heavy Atom Molecular Weight 284.229 nRig 18
Exact Molecular Weight 316.24 nRing 3
Solubility: LogS -5.216 nHRing 0
Solubility: LogP 4.986 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 55 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 32 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 58.0114
nHD 0 BPOL 34.7066
QED 0.602
Synth 4.209
Natural Product Likeliness 2.744
NR-PPAR-gamma 0.145
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.987
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.816
MDCK 0.0000121
BBB 0.056
PPB 0.951114
VDSS 1.488
FU 0.0233652
CYP1A2-inh 0.168
CYP1A2-sub 0.857
CYP2c19-inh 0.445
CYP2c19-sub 0.944
CYP2c9-inh 0.318
CYP2c9-sub 0.334
CYP2d6-inh 0.482
CYP2d6-sub 0.846
CYP3a4-inh 0.716
CYP3a4-sub 0.791
CL 11.735
T12 0.142
hERG 0.013
Ames 0.024
ROA 0.111
SkinSen 0.234
Carcinogencity 0.167
EI 0.043
Respiratory 0.964
NR-Aromatase 0.271
Antiviral No
Prediction 0.67373