4-Methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine

Introduction

CAS No. :	226571-61-5	MDL No. :	MFCD11557839
Formula :	C9H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTBQQMRMUWBAOB-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	22598422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.37
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.94 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	5.06 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.48 mg/ml ; 0.00904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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