Methyl (6-(thiophene-2-carbonyl)-1H-benzo[d]imidazol-2-yl)carbamate

Introduction

CAS No. :	31430-18-9	MDL No. :	MFCD00005588
Formula :	C14H11N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYRVNWMVYQXFEU-UHFFFAOYSA-N
M.W :	301.32	Pubchem ID :	4122
Synonyms :	Oncodazole;R17934;NSC238159	Chemical Name :	Methyl (6-(thiophene-2-carbonyl)-1H-benzo[d]imidazol-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.63
TPSA :	112.32 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0739 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-4.77
Solubility :	0.00507 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.0052 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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