4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine

Introduction

CAS No. :	602306-29-6	MDL No. :	MFCD11112135
Formula :	C18H21N5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJRRGYBTGDJBFX-UHFFFAOYSA-N
M.W :	371.46	Pubchem ID :	16747683
Synonyms :		Chemical Name :	4-(1-Isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.73
TPSA :	98.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.076 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0462 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000224 mg/ml ; 0.000000604 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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