Olmutinib

Introduction

CAS No. :	1353550-13-6	MDL No. :	MFCD29918158
Formula :	C26H26N6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDMQDKQUTRLUBU-UHFFFAOYSA-N
M.W :	486.59	Pubchem ID :	54758501
Synonyms :	HM61713, BI 1482694;HM61713;BI 1482694

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	148.38
TPSA :	110.86 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.07
Log Po/w (XLOGP3) :	4.75
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.77
Solubility :	0.000835 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.81
Solubility :	0.0000757 mg/ml ; 0.000000155 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.88
Solubility :	0.00000647 mg/ml ; 0.0000000133 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.18

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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