(S)-3-(4-Oxo-3,4-dihydroquinazolin-2-yl)-N-(1-phenylethyl)propanamide

Introduction

CAS No. :	1445251-22-8	MDL No. :	MFCD27991291
Formula :	C19H19N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIHBWVVVRYYYRO-ZDUSSCGKSA-N
M.W :	321.37	Pubchem ID :	135566764
Synonyms :		Chemical Name :	(S)-3-(4-Oxo-3,4-dihydroquinazolin-2-yl)-N-(1-phenylethyl)propanamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.05
TPSA :	74.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.144 mg/ml ; 0.000449 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.112 mg/ml ; 0.000348 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.98
Solubility :	0.000034 mg/ml ; 0.000000106 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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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