cis-4-((2-((1H-Benzo[d]imidazol-6-yl)amino)quinazolin-8-yl)oxy)cyclohexanol

Introduction

CAS No. :	1792999-26-8	MDL No. :	MFCD30749187
Formula :	C21H21N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYWRWBSYRGSWIQ-UHFFFAOYSA-N
M.W :	375.42	Pubchem ID :	91801204
Synonyms :		Chemical Name :	cis-4-((2-((1H-Benzo[d]imidazol-6-yl)amino)quinazolin-8-yl)oxy)cyclohexanol

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	108.31
TPSA :	95.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00796 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00187 mg/ml ; 0.00000499 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000709 mg/ml ; 0.000000189 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

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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