15942-08-2 trans-4-(6,8-dibromo-1,2-dihydroquinazolin-3(4H)-yl)cyclohexanol hydrochloride

Introduction

CAS No. :	15942-08-2	MDL No. :	MFCD26967902
Formula :	C14H19Br2ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICLHRFYBPXBCPE-UHFFFAOYSA-N
M.W :	426.57	Pubchem ID :	52914941
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.6
TPSA :	35.5 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.44
Solubility :	0.00153 mg/ml ; 0.0000036 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00519 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.0107 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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