1-(3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)naphthalen-1-yl)urea

Introduction

CAS No. :	285983-48-4	MDL No. :	MFCD09752957
Formula :	C31H37N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVCOAUNKQVWQHZ-UHFFFAOYSA-N
M.W :	527.66	Pubchem ID :	156422
Synonyms :	BIRB 796	Chemical Name :	1-(3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)naphthalen-1-yl)urea

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.35
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	160.34
TPSA :	80.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.12
Log Po/w (XLOGP3) :	5.74
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	4.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.47
Solubility :	0.00018 mg/ml ; 0.000000342 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.2
Solubility :	0.0000332 mg/ml ; 0.0000000629 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.29
Solubility :	0.000000268 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.12

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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