(S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic

Introduction

CAS No. :	330785-84-7	MDL No. :	MFCD18072441
Formula :	C18H21ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJYHORVTWSYSQP-LBPRGKRZSA-N
M.W :	392.84	Pubchem ID :	67119335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	104.9
TPSA :	107.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0354 mg/ml ; 0.0000901 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00442 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00754 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

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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