4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide 4-methylbenzenesulf

Introduction

CAS No. :	475207-59-1	MDL No. :	MFCD08235032
Formula :	C28H24ClF3N4O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVDHYUQIDRJSTI-UHFFFAOYSA-N
M.W :	637.03	Pubchem ID :	406563
Synonyms :	Bay 43-9006 Tosylate;Sorafenib (tosylate);BAY 54-9085;BAY 43-9006 mono-p-tosylate	Chemical Name :	4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	153.75
TPSA :	155.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.84
Log Po/w (XLOGP3) :	5.1
Log Po/w (WLOGP) :	8.64
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	4.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-6.76
Solubility :	0.000112 mg/ml ; 0.000000176 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.1
Solubility :	0.00000505 mg/ml ; 0.0000000079 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.00000159 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.73

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P260-P263-P264-P270-P273-P280-P308+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H360-H362-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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