Chemoinformaics analysis of Lanosta-7,24-dien-3-one


Molecular Weight 440.712 nRot 4
Heavy Atom Molecular Weight 392.328 nRig 22
Exact Molecular Weight 440.365 nRing 4
Solubility: LogS -6.105 nHRing 0
Solubility: LogP 7.105 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 83.7101
nHD 1 BPOL 49.0219
QED 0.459
Synth 4.818
Natural Product Likeliness 3.745
NR-PPAR-gamma 0.079
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.267
Pgp-sub 0
HIA 0.014
CACO-2 -4.832
MDCK 0.00000927
BBB 0.987
PPB 0.99491
VDSS 1.536
FU 0.0230329
CYP1A2-inh 0.024
CYP1A2-sub 0.585
CYP2c19-inh 0.1
CYP2c19-sub 0.969
CYP2c9-inh 0.197
CYP2c9-sub 0.859
CYP2d6-inh 0.029
CYP2d6-sub 0.388
CYP3a4-inh 0.527
CYP3a4-sub 0.652
CL 19.701
T12 0.024
hERG 0.005
Ames 0.013
ROA 0.375
SkinSen 0.013
Carcinogencity 0.133
EI 0.016
Respiratory 0.976
NR-Aromatase 0.586
Antiviral No
Prediction 0.647765