Chemoinformaics analysis of Phyllocladan-16alpha-ol


Molecular Weight 290.491 nRot 0
Heavy Atom Molecular Weight 256.219 nRig 19
Exact Molecular Weight 290.261 nRing 4
Solubility: LogS -5.478 nHRing 0
Solubility: LogP 5.434 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 56.873
nHD 1 BPOL 34.109
QED 0.652
Synth 5.435
Natural Product Likeliness 3.275
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.077
Pgp-sub 0
HIA 0.005
CACO-2 -4.709
MDCK 0.0000128
BBB 0.189
PPB 0.963361
VDSS 1.5
FU 0.030592
CYP1A2-inh 0.084
CYP1A2-sub 0.259
CYP2c19-inh 0.113
CYP2c19-sub 0.884
CYP2c9-inh 0.288
CYP2c9-sub 0.367
CYP2d6-inh 0.141
CYP2d6-sub 0.419
CYP3a4-inh 0.702
CYP3a4-sub 0.237
CL 6.381
T12 0.166
hERG 0.111
Ames 0.007
ROA 0.194
SkinSen 0.922
Carcinogencity 0.276
EI 0.886
Respiratory 0.94
NR-Aromatase 0.231
Antiviral No
Prediction 0.65174