Chemoinformaics analysis of (+)-1,2-DIDEHYDROPINIDINOL


Molecular Weight 155.241 nRot 2
Heavy Atom Molecular Weight 138.105 nRig 6
Exact Molecular Weight 155.131 nRing 1
Solubility: LogS -1.276 nHRing 1
Solubility: LogP 1.748 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 28.2675
nHD 1 BPOL 18.1945
QED 0.647
Synth 4.014
Natural Product Likeliness 0.767
NR-PPAR-gamma 0.04
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.099
HIA 0.012
CACO-2 -4.282
MDCK 0.0000364
BBB 0.942
PPB 0.566288
VDSS 1.505
FU 0.485603
CYP1A2-inh 0.076
CYP1A2-sub 0.894
CYP2c19-inh 0.053
CYP2c19-sub 0.836
CYP2c9-inh 0.015
CYP2c9-sub 0.761
CYP2d6-inh 0.012
CYP2d6-sub 0.717
CYP3a4-inh 0.016
CYP3a4-sub 0.335
CL 9.748
T12 0.685
hERG 0.033
Ames 0.015
ROA 0.065
SkinSen 0.574
Carcinogencity 0.511
EI 0.945
Respiratory 0.866
NR-Aromatase 0.004
Antiviral No
Prediction 0.937014