2-Methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide

Introduction

CAS No. :	1403764-72-6	MDL No. :	MFCD22580416
Formula :	C16H17N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXZPMHLMPKIUGK-UHFFFAOYSA-N
M.W :	347.39	Pubchem ID :	71271629
Synonyms :	PF-06405761;PF-6405761	Chemical Name :	2-Methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.35
TPSA :	96.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.498 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.558 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00221 mg/ml ; 0.00000635 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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