5458-56-0 2,4-Dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

Introduction

CAS No. :	5458-56-0	MDL No. :	MFCD12198785
Formula :	C9H8Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGTFBKKBTPDJCU-UHFFFAOYSA-N
M.W :	247.08	Pubchem ID :	229739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.06
TPSA :	63.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.207 mg/ml ; 0.000839 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.123 mg/ml ; 0.000496 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.178 mg/ml ; 0.000719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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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