(2-Hydroxyphenyl)(pyrrolidin-1-yl)methanethione

Introduction

CAS No. :	84783-01-7	MDL No. :	MFCD02193415
Formula :	C11H13NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIKLOVZAPGSYNO-UHFFFAOYSA-N
M.W :	207.29	Pubchem ID :	551134
Synonyms :	Mdk-3017	Chemical Name :	(2-Hydroxyphenyl)(pyrrolidin-1-yl)methanethione

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.15
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.475 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.256 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.777 mg/ml ; 0.00375 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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