trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl

Introduction

CAS No. :	1429881-91-3	MDL No. :	MFCD28142874
Formula :	C28H40N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJSHVHLADKXCML-UHFFFAOYSA-N
M.W :	476.66	Pubchem ID :	73425588
Synonyms :		Chemical Name :	trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.57
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	151.54
TPSA :	69.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00369 mg/ml ; 0.00000775 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00322 mg/ml ; 0.00000675 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.94
Solubility :	0.0000552 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.56

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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