N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholinopropyl)pyrimidine-2,4-diamine

Introduction

CAS No. :	1380432-32-5	MDL No. :	MFCD23143628
Formula :	C25H30N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFTZZRFCMOAFCR-UHFFFAOYSA-N
M.W :	430.55	Pubchem ID :	51031035
Synonyms :		Chemical Name :	N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholinopropyl)pyrimidine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	134.58
TPSA :	67.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00409 mg/ml ; 0.00000949 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00243 mg/ml ; 0.00000564 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.1
Solubility :	0.00000345 mg/ml ; 0.000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.6

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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