Chemoinformaics analysis of 3beta-24-Methylenelanost-9(11)-en-3-ol


Molecular Weight 440.756 nRot 5
Heavy Atom Molecular Weight 388.34 nRig 21
Exact Molecular Weight 440.402 nRing 4
Solubility: LogS -6.388 nHRing 0
Solubility: LogP 7.524 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 87.2452
nHD 1 BPOL 52.1668
QED 0.424
Synth 4.722
Natural Product Likeliness 3.499
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.733
Pgp-sub 0
HIA 0.006
CACO-2 -4.801
MDCK 0.00000843
BBB 0.735
PPB 0.993181
VDSS 1.751
FU 0.0182796
CYP1A2-inh 0.029
CYP1A2-sub 0.544
CYP2c19-inh 0.073
CYP2c19-sub 0.969
CYP2c9-inh 0.095
CYP2c9-sub 0.491
CYP2d6-inh 0.079
CYP2d6-sub 0.883
CYP3a4-inh 0.279
CYP3a4-sub 0.657
CL 11.293
T12 0.006
hERG 0.006
Ames 0.016
ROA 0.352
SkinSen 0.029
Carcinogencity 0.037
EI 0.026
Respiratory 0.793
NR-Aromatase 0.248
Antiviral No
Prediction 0.549733