1-((2-(tert-Butyl)-4-(3-chlorophenyl)thiazol-5-yl)methyl)-3-(3-fluoro-4-(hydroxymethyl)phenyl)urea

Introduction

CAS No. :	1933528-96-1	MDL No. :	MFCD32693922
Formula :	C22H23ClFN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKMPJRGWSUCANB-UHFFFAOYSA-N
M.W :	447.95	Pubchem ID :	121364823
Synonyms :		Chemical Name :	1-((2-(tert-Butyl)-4-(3-chlorophenyl)thiazol-5-yl)methyl)-3-(3-fluoro-4-(hydroxymethyl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.91
TPSA :	102.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	5.64
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	4.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00152 mg/ml ; 0.00000339 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.58
Solubility :	0.000118 mg/ml ; 0.000000263 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.00000113 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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