Chemoinformaics analysis of 15alpha-Hydroxy-24-methylenelanosta-7,9(11)-dien-3-one


Molecular Weight 452.723 nRot 5
Heavy Atom Molecular Weight 404.339 nRig 22
Exact Molecular Weight 452.365 nRing 4
Solubility: LogS -6.036 nHRing 0
Solubility: LogP 6.478 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.3801
nHD 1 BPOL 49.0219
QED 0.434
Synth 5.018
Natural Product Likeliness 3.625
NR-PPAR-gamma 0.164
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.996
MDCK 0.0000162
BBB 0.183
PPB 0.935635
VDSS 1.122
FU 0.0331051
CYP1A2-inh 0.034
CYP1A2-sub 0.536
CYP2c19-inh 0.149
CYP2c19-sub 0.97
CYP2c9-inh 0.339
CYP2c9-sub 0.645
CYP2d6-inh 0.042
CYP2d6-sub 0.644
CYP3a4-inh 0.825
CYP3a4-sub 0.905
CL 8.909
T12 0.196
hERG 0.585
Ames 0.005
ROA 0.515
SkinSen 0.931
Carcinogencity 0.703
EI 0.051
Respiratory 0.973
NR-Aromatase 0.7
Antiviral No
Prediction 0.694497