Methyl [(2-aminophenyl)carbamothioyl]carbamate

Introduction

CAS No. :	27079-29-4	MDL No. :	MFCD01674471
Formula :	C9H11N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTGVAKDRFRGYAM-UHFFFAOYSA-N
M.W :	225.27	Pubchem ID :	3032830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.03
TPSA :	108.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.12 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (Ali) :	-2.56
Solubility :	0.627 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.943 mg/ml ; 0.00419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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