Chemoinformaics analysis of 24-Methylenepollinastanol


Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 23
Exact Molecular Weight 412.371 nRing 5
Solubility: LogS -6.774 nHRing 0
Solubility: LogP 6.488 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 81.2381
nHD 1 BPOL 48.1539
QED 0.457
Synth 5.467
Natural Product Likeliness 3.517
NR-PPAR-gamma 0.28
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.033
Pgp-sub 0
HIA 0.004
CACO-2 -4.872
MDCK 0.0000144
BBB 0.695
PPB 0.995586
VDSS 1.43
FU 0.0198419
CYP1A2-inh 0.027
CYP1A2-sub 0.607
CYP2c19-inh 0.072
CYP2c19-sub 0.96
CYP2c9-inh 0.115
CYP2c9-sub 0.364
CYP2d6-inh 0.119
CYP2d6-sub 0.854
CYP3a4-inh 0.483
CYP3a4-sub 0.649
CL 15.439
T12 0.016
hERG 0.053
Ames 0.046
ROA 0.112
SkinSen 0.788
Carcinogencity 0.06
EI 0.059
Respiratory 0.574
NR-Aromatase 0.256
Antiviral No
Prediction 0.62716