Chemoinformaics analysis of Taxa-4(20),11-dien-5alpha-ol


Molecular Weight 288.475 nRot 0
Heavy Atom Molecular Weight 256.219 nRig 18
Exact Molecular Weight 288.245 nRing 3
Solubility: LogS -5.02 nHRing 0
Solubility: LogP 4.901 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 53 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 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 55.5394
nHD 1 BPOL 32.1026
QED 0.603
Synth 5.17
Natural Product Likeliness 3.13
NR-PPAR-gamma 0.075
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.755
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.724
MDCK 0.0000148
BBB 0.907
PPB 0.937939
VDSS 1.73
FU 0.0312308
CYP1A2-inh 0.108
CYP1A2-sub 0.571
CYP2c19-inh 0.173
CYP2c19-sub 0.877
CYP2c9-inh 0.213
CYP2c9-sub 0.823
CYP2d6-inh 0.016
CYP2d6-sub 0.79
CYP3a4-inh 0.13
CYP3a4-sub 0.296
CL 10.205
T12 0.018
hERG 0.008
Ames 0.006
ROA 0.064
SkinSen 0.062
Carcinogencity 0.08
EI 0.825
Respiratory 0.658
NR-Aromatase 0.041
Antiviral No
Prediction 0.706951