(S)-tert-Butyl (1-(5-fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propyl)carbamate

Introduction

CAS No. :	870281-85-9	MDL No. :	MFCD28134524
Formula :	C22H24FN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QFOZQYXYXFTQNB-INIZCTEOSA-N
M.W :	397.44	Pubchem ID :	59841048
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.43
TPSA :	73.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00504 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00142 mg/ml ; 0.00000357 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000476 mg/ml ; 0.00000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.95

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

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