7-Amino-4-methylcoumarin

Introduction

CAS No. :	26093-31-2	MDL No. :	MFCD00006868
Formula :	C10H9NO2	Boiling Point :	-
Linear Structure Formula :	O(C9H4O)(CH3)(NH2)	InChI Key :	GLNDAGDHSLMOKX-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	92249
Synonyms :	Coumarin 120;AMC;4-methyl-7-aminocoumarin, 7-Amino-4-methylcoumarin, AMC, Coumarin 120;NSC 45796;4-methyl-7-aminocoumarin

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.85
TPSA :	56.23 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.574 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.763 mg/ml ; 0.00435 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0405 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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

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