1-(4-(3-Amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea

Introduction

CAS No. :	796967-16-3	MDL No. :	MFCD11840918
Formula :	C21H18FN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPVGZUGXCQEXTM-UHFFFAOYSA-N
M.W :	375.40	Pubchem ID :	11485656
Synonyms :	ABT-869;AL-39324	Chemical Name :	1-(4-(3-Amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	109.58
TPSA :	95.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	4.95
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00563 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.00101 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.25
Solubility :	0.00000213 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.81

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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