4-(2-Amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl)phenol

Introduction

CAS No. :	2009273-67-8	MDL No. :	MFCD31807618
Formula :	C20H18N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHYXJQQBKROZDX-UHFFFAOYSA-N
M.W :	330.38	Pubchem ID :	122531786
Synonyms :		Chemical Name :	4-(2-Amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl)phenol

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.96
TPSA :	87.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00623 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00141 mg/ml ; 0.00000427 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.4
Solubility :	0.000013 mg/ml ; 0.0000000394 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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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