Chemoinformaics analysis of (-)-VINCADIFFORMINE


Molecular Weight 338.451 nRot 2
Heavy Atom Molecular Weight 312.243 nRig 24
Exact Molecular Weight 338.199 nRing 5
Solubility: LogS -3.935 nHRing 3
Solubility: LogP 3.017 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 56.2106
nHD 1 BPOL 30.9674
QED 0.776
Synth 4.769
Natural Product Likeliness 1.664
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.105
Pgp-sub 0.164
HIA 0.003
CACO-2 -4.86
MDCK 0.0000224
BBB 0.988
PPB 0.468923
VDSS 3.524
FU 0.603721
CYP1A2-inh 0.052
CYP1A2-sub 0.712
CYP2c19-inh 0.056
CYP2c19-sub 0.954
CYP2c9-inh 0.057
CYP2c9-sub 0.171
CYP2d6-inh 0.933
CYP2d6-sub 0.879
CYP3a4-inh 0.815
CYP3a4-sub 0.767
CL 6.081
T12 0.118
hERG 0.38
Ames 0.035
ROA 0.883
SkinSen 0.048
Carcinogencity 0.716
EI 0.016
Respiratory 0.941
NR-Aromatase 0.877
Antiviral No
Prediction 0.67698