6-Benzyl-3-(3-(thiazol-5-ylmethoxy)phenyl)-3,4-dihydropyrido[4,3-d]pyrimidine-2,7(1H,6H)-dione

Introduction

CAS No. :	2104030-82-0	MDL No. :	MFCD32857110
Formula :	C24H20N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAWVULNDIBAUHU-UHFFFAOYSA-N
M.W :	444.51	Pubchem ID :	132585219
Synonyms :	Brr2 Inhibitor 9;Brr2 Inhibitor C9;GUN30820;Brr2-​IN-​3	Chemical Name :	6-Benzyl-3-(3-(thiazol-5-ylmethoxy)phenyl)-3,4-dihydropyrido[4,3-d]pyrimidine-2,7(1H,6H)-dione

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.64
TPSA :	104.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0453 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0665 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.81
Solubility :	0.00000684 mg/ml ; 0.0000000154 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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