1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea

Introduction

CAS No. :	896466-04-9	MDL No. :	MFCD12031513
Formula :	C19H23N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOLPPWBBNUVNQZ-UHFFFAOYSA-N
M.W :	381.43	Pubchem ID :	135398495
Synonyms :		Chemical Name :	1-Cyclopropyl-3-(3-(5-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)urea

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	108.65
TPSA :	110.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	1.42 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	1.52 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00137 mg/ml ; 0.00000358 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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